4-dodecylcyclohex-3-en-1-one

C18H32O — CID 83262280

IUPAC4-dodecylcyclohex-3-en-1-one
SMILESCCCCCCCCCCCCC1=CCC(=O)CC1
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13H,2-12,14-16H2,1H3
InChIKeyOSYKYQRHWCQOAV-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.98
Rot. Bonds11

About 4-dodecylcyclohex-3-en-1-one

4-dodecylcyclohex-3-en-1-one (PubChem CID 83262280) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 4-dodecylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-dodecylcyclohex-3-en-1-one
PubChem CID83262280
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name4-dodecylcyclohex-3-en-1-one
SMILESCCCCCCCCCCCCC1=CCC(=O)CC1
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13H,2-12,14-16H2,1H3
InChIKeyOSYKYQRHWCQOAV-UHFFFAOYSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pentylcyclohex-3-en-1-one
CID 15219552
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
4-(4-hydroxybutyl)cyclohex-3-en-1-one
CID 10241195
1-pentylcyclopropene
CID 159067584
1-hexylcyclobutene
CID 86205685
4-(4,4,4-trifluorobutyl)cyclohex-3-en-1-one
CID 83261111
4-(2-ethylhexyl)cyclohex-3-en-1-one
CID 83261632
1-octylcyclohexene
CID 519088
4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one
CID 83262386
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862

Frequently Asked Questions

What is the IUPAC name of 4-dodecylcyclohex-3-en-1-one?
The IUPAC name of 4-dodecylcyclohex-3-en-1-one (CID 83262280) is 4-dodecylcyclohex-3-en-1-one.
What is the SMILES notation for 4-dodecylcyclohex-3-en-1-one?
The canonical SMILES for 4-dodecylcyclohex-3-en-1-one is CCCCCCCCCCCCC1=CCC(=O)CC1.
What is the InChIKey of 4-dodecylcyclohex-3-en-1-one?
The InChIKey is OSYKYQRHWCQOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13H,2-12,14-16H2,1H3.
What are the key properties of 4-dodecylcyclohex-3-en-1-one?
4-dodecylcyclohex-3-en-1-one has a molecular weight of 264.45 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylcyclohex-3-en-1-one is sourced from PubChem (CID 83262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).