3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate

C91H170O21 — CID 162019470

IUPAC3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC.C=CC(=O)OCCCCCCCCC.C=CC(=O)OCCCCCCCCOC.C=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.C=CCCCCCCOC.C=CCCOC.CCCCCCC(=O)OCC1(CC)COC1.CCOCCCCCOCC1(C)COC1
InChIInChI=1S/C13H24O3.C12H24O3.C12H22O3.C12H22O2.C10H18O3.C10H18O2.C9H18O.C8H14O3.C5H10O/c1-3-5-6-7-8-12(14)16-11-13(4-2)9-15-10-13;1-3-13-7-5-4-6-8-14-9-12(2)10-15-11-12;1-3-12(13)15-11-9-7-5-4-6-8-10-14-2;1-3-5-6-7-8-9-10-11-14-12(13)4-2;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-5-6-7-8-9-12-10(11)4-2;1-3-4-5-6-7-8-9-10-2;1-3-8(9)11-7-5-4-6-10-2;1-3-4-5-6-2/h3-11H2,1-2H3;3-11H2,1-2H3;3H,1,4-11H2,2H3;4H,2-3,5-11H2,1H3;3H,1,4-9H2,2H3;4H,2-3,5-9H2,1H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3H,1,4-5H2,2H3
InChIKeyYUOCNBAOSZLTEO-UHFFFAOYSA-N
MW1600.34 g/mol
LogP21.07
Rot. Bonds67

About 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate

3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate (PubChem CID 162019470) has the molecular formula C91H170O21 and a molecular weight of 1600.34 g/mol. Its IUPAC name is 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate.

Molecular Properties

Compound Name3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate
PubChem CID162019470
Molecular FormulaC91H170O21
Molecular Weight1600.34 g/mol
Exact Mass1599.22
IUPAC Name3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC.C=CC(=O)OCCCCCCCCC.C=CC(=O)OCCCCCCCCOC.C=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.C=CCCCCCCOC.C=CCCOC.CCCCCCC(=O)OCC1(CC)COC1.CCOCCCCCOCC1(C)COC1
InChIInChI=1S/C13H24O3.C12H24O3.C12H22O3.C12H22O2.C10H18O3.C10H18O2.C9H18O.C8H14O3.C5H10O/c1-3-5-6-7-8-12(14)16-11-13(4-2)9-15-10-13;1-3-13-7-5-4-6-8-14-9-12(2)10-15-11-12;1-3-12(13)15-11-9-7-5-4-6-8-10-14-2;1-3-5-6-7-8-9-10-11-14-12(13)4-2;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-5-6-7-8-9-12-10(11)4-2;1-3-4-5-6-7-8-9-10-2;1-3-8(9)11-7-5-4-6-10-2;1-3-4-5-6-2/h3-11H2,1-2H3;3-11H2,1-2H3;3H,1,4-11H2,2H3;4H,2-3,5-11H2,1H3;3H,1,4-9H2,2H3;4H,2-3,5-9H2,1H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3H,1,4-5H2,2H3
InChIKeyYUOCNBAOSZLTEO-UHFFFAOYSA-N
XLogP21.07
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds67
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.34
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate with MolForge

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Related Compounds

[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
CID 172621222
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
heptyl hept-6-enoate
CID 129220829
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
3-methyl-3-(pent-4-enoxymethyl)oxetane
CID 154121324
2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]ethyl prop-2-enoate
CID 139951419
(3-ethyloxetan-3-yl)methyl acetate;(3-ethyloxetan-3-yl)methyl butanoate;(3-ethyloxetan-3-yl)methyl heptanoate;(3-ethyloxetan-3-yl)methyl hexanoate;(3-ethyloxetan-3-yl)methyl octanoate;(3-ethyloxetan-3-yl)methyl pentanoate;(3-ethyloxetan-3-yl)methyl propanoate;(3-methyloxetan-3-yl)methyl 2-methoxyacetate
CID 161256870
ethane;hexyl dec-9-enoate
CID 142461660

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate?
The IUPAC name of 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate (CID 162019470) is 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate.
What is the SMILES notation for 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate?
The canonical SMILES for 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate is C=CC(=O)OCCCCCCC.C=CC(=O)OCCCCCCCCC.C=CC(=O)OCCCCCCCCOC.C=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.C=CCCCCCCOC.C=CCCOC.CCCCCCC(=O)OCC1(CC)COC1.CCOCCCCCOCC1(C)COC1.
What is the InChIKey of 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate?
The InChIKey is YUOCNBAOSZLTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3.C12H24O3.C12H22O3.C12H22O2.C10H18O3.C10H18O2.C9H18O.C8H14O3.C5H10O/c1-3-5-6-7-8-12(14)16-11-13(4-2)9-15-10-13;1-3-13-7-5-4-6-8-14-9-12(2)10-15-11-12;1-3-12(13)15-11-9-7-5-4-6-8-10-14-2;1-3-5-6-7-8-9-10-11-14-12(13)4-2;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-5-6-7-8-9-12-10(11)4-2;1-3-4-5-6-7-8-9-10-2;1-3-8(9)11-7-5-4-6-10-2;1-3-4-5-6-2/h3-11H2,1-2H3;3-11H2,1-2H3;3H,1,4-11H2,2H3;4H,2-3,5-11H2,1H3;3H,1,4-9H2,2H3;4H,2-3,5-9H2,1H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3H,1,4-5H2,2H3.
What are the key properties of 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate?
3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate has a molecular weight of 1600.34 g/mol, XLogP of 21.07, 67 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate is sourced from PubChem (CID 162019470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).