[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate

C15H24O3 — CID 102441460

IUPAC[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate
SMILESCC(=O)OCCC/C=C(\C)[C@H]1CCC2(C)OC2C1
InChIInChI=1S/C15H24O3/c1-11(6-4-5-9-17-12(2)16)13-7-8-15(3)14(10-13)18-15/h6,13-14H,4-5,7-10H2,1-3H3/b11-6+/t13-,14?,15?/m0/s1
InChIKeyHXBQFFGMBDXYDK-PHACTJDPSA-N
MW252.35 g/mol
LogP3.23
Rot. Bonds5

About [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate

[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate (PubChem CID 102441460) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate
PubChem CID102441460
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate
SMILESCC(=O)OCCC/C=C(\C)[C@H]1CCC2(C)OC2C1
InChIInChI=1S/C15H24O3/c1-11(6-4-5-9-17-12(2)16)13-7-8-15(3)14(10-13)18-15/h6,13-14H,4-5,7-10H2,1-3H3/b11-6+/t13-,14?,15?/m0/s1
InChIKeyHXBQFFGMBDXYDK-PHACTJDPSA-N
XLogP3.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 155291223
(4R,6S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 86744464
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 527060
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985
butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 155540284
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 129167846

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate?
The IUPAC name of [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate (CID 102441460) is [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate.
What is the SMILES notation for [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate?
The canonical SMILES for [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate is CC(=O)OCCC/C=C(\C)[C@H]1CCC2(C)OC2C1.
What is the InChIKey of [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate?
The InChIKey is HXBQFFGMBDXYDK-PHACTJDPSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(6-4-5-9-17-12(2)16)13-7-8-15(3)14(10-13)18-15/h6,13-14H,4-5,7-10H2,1-3H3/b11-6+/t13-,14?,15?/m0/s1.
What are the key properties of [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate?
[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate has a molecular weight of 252.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate is sourced from PubChem (CID 102441460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).