12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one

C18H26O3 — CID 72766285

IUPAC12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one
SMILESCCC=CCCC(=O)C1C=CCC=CCCCCC(=O)O1
InChIInChI=1S/C18H26O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h3-6,11,14,17H,2,7-10,12-13,15H2,1H3
InChIKeyIUFQMYKCXZPNCD-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.29
Rot. Bonds5

About 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one

12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one (PubChem CID 72766285) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one.

Molecular Properties

Compound Name12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one
PubChem CID72766285
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one
SMILESCCC=CCCC(=O)C1C=CCC=CCCCCC(=O)O1
InChIInChI=1S/C18H26O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h3-6,11,14,17H,2,7-10,12-13,15H2,1H3
InChIKeyIUFQMYKCXZPNCD-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Hex-2-enyl hexanoate
CID 92572
1-Ethylhexyl propylphosphonofluoridoate
CID 6436647
(E)-2-Octenyl hexanoate
CID 15546067
methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
Pent-2-en-1-yl hexanoate
CID 536552
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
CID 23655276
(7Z,10Z,12S)-12-[(Z)-hept-4-enoyl]-1-oxacyclododeca-7,10-dien-2-one
CID 162987579
12-Keto-9(2)-octadecen-11-olide
CID 6443929
12-Keto-9(2)-octadecen-13-olide
CID 6443930
(e)-Pent-3-en-2-yl hexanoate
CID 91695015

Frequently Asked Questions

What is the IUPAC name of 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one?
The IUPAC name of 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one (CID 72766285) is 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one.
What is the SMILES notation for 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one?
The canonical SMILES for 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one is CCC=CCCC(=O)C1C=CCC=CCCCCC(=O)O1.
What is the InChIKey of 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one?
The InChIKey is IUFQMYKCXZPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-10-13-16(19)17-14-11-8-6-5-7-9-12-15-18(20)21-17/h3-6,11,14,17H,2,7-10,12-13,15H2,1H3.
What are the key properties of 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one?
12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one has a molecular weight of 290.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hept-4-enoyl-1-oxacyclododeca-7,10-dien-2-one is sourced from PubChem (CID 72766285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).