[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate

C21H34O6 — CID 23571672

IUPAC[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCCC(COCOC(=C)C)OC(=O)CCOC(=O)C(=C)C
InChIInChI=1S/C21H34O6/c1-16(2)10-8-7-9-11-19(14-24-15-26-18(5)6)27-20(22)12-13-25-21(23)17(3)4/h19H,1,3,5,7-15H2,2,4,6H3
InChIKeyJFEOZNQFBFSNNO-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.46
Rot. Bonds16

About [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate

[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 23571672) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID23571672
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCCC(COCOC(=C)C)OC(=O)CCOC(=O)C(=C)C
InChIInChI=1S/C21H34O6/c1-16(2)10-8-7-9-11-19(14-24-15-26-18(5)6)27-20(22)12-13-25-21(23)17(3)4/h19H,1,3,5,7-15H2,2,4,6H3
InChIKeyJFEOZNQFBFSNNO-UHFFFAOYSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-Bis[1-(2-methylprop-2-enoyloxy)dodecoxy]propoxy]dodecyl 2-methylprop-2-enoate
CID 18355889
6-(3-Acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate
CID 22894385
[10-(3-Acetyloxybut-1-en-2-yloxymethoxy)-3-methylidenedecan-2-yl] acetate
CID 23524665
[3-[8-Methyl-2-(6-methylhept-6-enyl)-2-(prop-1-en-2-yloxymethoxymethyl)non-8-enoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 23571705
[1-Decan-2-yloxy-1-(2-methylprop-2-enoyloxy)propan-2-yl] 2-methylprop-2-enoate
CID 88407020
[2-(2-Methylprop-2-enoyloxy)-3-[1-(2-methylprop-2-enoyloxy)nonacosoxy]propyl] 2-methylprop-2-enoate
CID 138705795
Dodecyl 2-(methoxymethoxymethyl)prop-2-enoate
CID 139756201
Octyl 2-(octoxymethoxymethoxymethyl)prop-2-enoate
CID 139756209
Octadecyl 2-(octadecoxymethoxymethoxymethyl)prop-2-enoate
CID 139756218
Dodecyl 2-(dodecoxymethoxymethyl)prop-2-enoate
CID 139756223
Octyl 2-(octoxymethoxymethyl)prop-2-enoate
CID 139756236
Octadecyl 2-(octadecoxymethoxymethyl)prop-2-enoate
CID 139756237

Frequently Asked Questions

What is the IUPAC name of [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate (CID 23571672) is [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)CCCCCC(COCOC(=C)C)OC(=O)CCOC(=O)C(=C)C.
What is the InChIKey of [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is JFEOZNQFBFSNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-16(2)10-8-7-9-11-19(14-24-15-26-18(5)6)27-20(22)12-13-25-21(23)17(3)4/h19H,1,3,5,7-15H2,2,4,6H3.
What are the key properties of [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate?
[3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 382.50 g/mol, XLogP of 4.46, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-methyl-1-(prop-1-en-2-yloxymethoxy)non-8-en-2-yl]oxy-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).