(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one

C40H72O2 — CID 177463152

IUPAC(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
SMILESCCC/C=C/CCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCC/C=C/CCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38(40(41)42-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-10,37-38H,3-6,11-36H2,1-2H3/b9-7+,10-8+,39-37+
InChIKeyZFYBMSPIXSRTDL-VRRMBRRSSA-N
MW585.01 g/mol
LogP13.90
Rot. Bonds32

About (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one

(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one (PubChem CID 177463152) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one.

Molecular Properties

Compound Name(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
PubChem CID177463152
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
SMILESCCC/C=C/CCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCC/C=C/CCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38(40(41)42-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-10,37-38H,3-6,11-36H2,1-2H3/b9-7+,10-8+,39-37+
InChIKeyZFYBMSPIXSRTDL-VRRMBRRSSA-N
XLogP13.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 513.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
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-nonyloxetane-2,4-dione
CID 87532887
hexadeca-4,12-diene
CID 71384995
tricosa-4,19-diene
CID 142680711

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one?
The IUPAC name of (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one (CID 177463152) is (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one.
What is the SMILES notation for (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one?
The canonical SMILES for (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one is CCC/C=C/CCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCC/C=C/CCC.
What is the InChIKey of (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one?
The InChIKey is ZFYBMSPIXSRTDL-VRRMBRRSSA-N. The full InChI is InChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38(40(41)42-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7-10,37-38H,3-6,11-36H2,1-2H3/b9-7+,10-8+,39-37+.
What are the key properties of (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one?
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one has a molecular weight of 585.01 g/mol, XLogP of 13.90, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one is sourced from PubChem (CID 177463152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).