2-hexadec-2-enoylcyclohex-2-en-1-one

C22H36O2 — CID 91412646

IUPAC2-hexadec-2-enoylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCCCC=CC(=O)C1=CCCCC1=O
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)20-17-15-16-19-22(20)24/h14,17-18H,2-13,15-16,19H2,1H3
InChIKeyYFCYYZYDLBOZSE-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.49
Rot. Bonds14

About 2-hexadec-2-enoylcyclohex-2-en-1-one

2-hexadec-2-enoylcyclohex-2-en-1-one (PubChem CID 91412646) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2-hexadec-2-enoylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-hexadec-2-enoylcyclohex-2-en-1-one
PubChem CID91412646
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name2-hexadec-2-enoylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCCCC=CC(=O)C1=CCCCC1=O
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)20-17-15-16-19-22(20)24/h14,17-18H,2-13,15-16,19H2,1H3
InChIKeyYFCYYZYDLBOZSE-UHFFFAOYSA-N
XLogP6.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-oct-1-enylcyclopentene
CID 134887291
(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
CID 134964735
2-heptylcyclohex-2-en-1-one
CID 24972401
(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
2-oxododec-3-enoic acid
CID 150255849
magnesium bis(dec-2-enoate)
CID 159853408
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
di(undec-2-enoyloxy)alumanyl undec-2-enoate
CID 139974611
undec-2-enoic acid
CID 519180

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-2-enoylcyclohex-2-en-1-one?
The IUPAC name of 2-hexadec-2-enoylcyclohex-2-en-1-one (CID 91412646) is 2-hexadec-2-enoylcyclohex-2-en-1-one.
What is the SMILES notation for 2-hexadec-2-enoylcyclohex-2-en-1-one?
The canonical SMILES for 2-hexadec-2-enoylcyclohex-2-en-1-one is CCCCCCCCCCCCCC=CC(=O)C1=CCCCC1=O.
What is the InChIKey of 2-hexadec-2-enoylcyclohex-2-en-1-one?
The InChIKey is YFCYYZYDLBOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)20-17-15-16-19-22(20)24/h14,17-18H,2-13,15-16,19H2,1H3.
What are the key properties of 2-hexadec-2-enoylcyclohex-2-en-1-one?
2-hexadec-2-enoylcyclohex-2-en-1-one has a molecular weight of 332.53 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-2-enoylcyclohex-2-en-1-one is sourced from PubChem (CID 91412646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).