(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one

C34H64O2 — CID 22833450

IUPAC(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
SMILESCCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC
InChIInChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-32(34(35)36-33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3/b33-31-
InChIKeyQRCIXSNAFQIQSW-FPODKLOTSA-N
MW504.88 g/mol
LogP12.01
Rot. Bonds28

About (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one

(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one (PubChem CID 22833450) has the molecular formula C34H64O2 and a molecular weight of 504.88 g/mol. Its IUPAC name is (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one.

Molecular Properties

Compound Name(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
PubChem CID22833450
Molecular FormulaC34H64O2
Molecular Weight504.88 g/mol
Exact Mass504.49
IUPAC Name(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
SMILESCCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC
InChIInChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-32(34(35)36-33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3/b33-31-
InChIKeyQRCIXSNAFQIQSW-FPODKLOTSA-N
XLogP12.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-nonyloxetane-2,4-dione
CID 87532887
3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one?
The IUPAC name of (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one (CID 22833450) is (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one.
What is the SMILES notation for (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one?
The canonical SMILES for (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one is CCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC.
What is the InChIKey of (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one?
The InChIKey is QRCIXSNAFQIQSW-FPODKLOTSA-N. The full InChI is InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-32(34(35)36-33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3/b33-31-.
What are the key properties of (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one?
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one has a molecular weight of 504.88 g/mol, XLogP of 12.01, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one is sourced from PubChem (CID 22833450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).