methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate

C18H30O4 — CID 139686477

IUPACmethyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate
SMILESCCCCCCOCC12CCC(CC1C(C)=CC(=O)OC)O2
InChIInChI=1S/C18H30O4/c1-4-5-6-7-10-21-13-18-9-8-15(22-18)12-16(18)14(2)11-17(19)20-3/h11,15-16H,4-10,12-13H2,1-3H3
InChIKeyCTSYMLDPROGUFE-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.64
Rot. Bonds9

About methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate

methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate (PubChem CID 139686477) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate
PubChem CID139686477
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate
SMILESCCCCCCOCC12CCC(CC1C(C)=CC(=O)OC)O2
InChIInChI=1S/C18H30O4/c1-4-5-6-7-10-21-13-18-9-8-15(22-18)12-16(18)14(2)11-17(19)20-3/h11,15-16H,4-10,12-13H2,1-3H3
InChIKeyCTSYMLDPROGUFE-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
methyl (Z)-3-methyloct-2-enoate
CID 14332772
2-(heptoxymethyl)-2-methyloxirane
CID 23468444
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
4-hexoxy-3-methylbut-2-enoic acid
CID 77005513
[2-(octoxymethyl)oxan-2-yl]silane
CID 123215411
(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 23568367
prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate
CID 72701450
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate
CID 10324905
[(2S)-2-(octadecoxymethyl)oxolan-2-yl]methanol
CID 10667755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate?
The IUPAC name of methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate (CID 139686477) is methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate.
What is the SMILES notation for methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate?
The canonical SMILES for methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate is CCCCCCOCC12CCC(CC1C(C)=CC(=O)OC)O2.
What is the InChIKey of methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate?
The InChIKey is CTSYMLDPROGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-10-21-13-18-9-8-15(22-18)12-16(18)14(2)11-17(19)20-3/h11,15-16H,4-10,12-13H2,1-3H3.
What are the key properties of methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate?
methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate has a molecular weight of 310.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoate is sourced from PubChem (CID 139686477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).