(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one

C36H68O2 — CID 87325089

IUPAC(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
SMILESCC(C)CCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H68O2/c1-32(2)28-24-20-16-12-8-5-6-11-15-19-23-27-31-35-34(36(37)38-35)30-26-22-18-14-10-7-9-13-17-21-25-29-33(3)4/h31-34H,5-30H2,1-4H3/b35-31-
InChIKeyRFXDODYZTAZUSH-LLZINOMRSA-N
MW532.94 g/mol
LogP12.50
Rot. Bonds28

About (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one

(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one (PubChem CID 87325089) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one.

Molecular Properties

Compound Name(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
PubChem CID87325089
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
SMILESCC(C)CCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H68O2/c1-32(2)28-24-20-16-12-8-5-6-11-15-19-23-27-31-35-34(36(37)38-35)30-26-22-18-14-10-7-9-13-17-21-25-29-33(3)4/h31-34H,5-30H2,1-4H3/b35-31-
InChIKeyRFXDODYZTAZUSH-LLZINOMRSA-N
XLogP12.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.50
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
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
CID 134863606
18-methylnonadecanal
CID 22123977

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one?
The IUPAC name of (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one (CID 87325089) is (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one.
What is the SMILES notation for (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one?
The canonical SMILES for (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one is CC(C)CCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCC(C)C.
What is the InChIKey of (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one?
The InChIKey is RFXDODYZTAZUSH-LLZINOMRSA-N. The full InChI is InChI=1S/C36H68O2/c1-32(2)28-24-20-16-12-8-5-6-11-15-19-23-27-31-35-34(36(37)38-35)30-26-22-18-14-10-7-9-13-17-21-25-29-33(3)4/h31-34H,5-30H2,1-4H3/b35-31-.
What are the key properties of (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one?
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one has a molecular weight of 532.94 g/mol, XLogP of 12.50, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one is sourced from PubChem (CID 87325089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).