3-nonadecylcyclohex-2-en-1-one

C25H46O — CID 71332898

IUPAC3-nonadecylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCC1=CC(=O)CCC1
InChIInChI=1S/C25H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h23H,2-22H2,1H3
InChIKeyRTFRBESLWPQFSC-UHFFFAOYSA-N
MW362.64 g/mol
LogP8.71
Rot. Bonds18

About 3-nonadecylcyclohex-2-en-1-one

3-nonadecylcyclohex-2-en-1-one (PubChem CID 71332898) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is 3-nonadecylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-nonadecylcyclohex-2-en-1-one
PubChem CID71332898
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Name3-nonadecylcyclohex-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCCC1=CC(=O)CCC1
InChIInChI=1S/C25H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h23H,2-22H2,1H3
InChIKeyRTFRBESLWPQFSC-UHFFFAOYSA-N
XLogP8.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-dodecylcyclohept-2-en-1-one
CID 107382706
4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
CID 15566370
3-(2-methylhexyl)cyclohex-2-en-1-one
CID 102046496
3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
1-octylcyclohexene
CID 519088
3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
1-nonylcyclooctene
CID 151486862
1-hexylcycloheptene
CID 15587826
1-hexylcyclobutene
CID 86205685
4-dodecylcyclohex-3-en-1-one
CID 83262280
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692

Frequently Asked Questions

What is the IUPAC name of 3-nonadecylcyclohex-2-en-1-one?
The IUPAC name of 3-nonadecylcyclohex-2-en-1-one (CID 71332898) is 3-nonadecylcyclohex-2-en-1-one.
What is the SMILES notation for 3-nonadecylcyclohex-2-en-1-one?
The canonical SMILES for 3-nonadecylcyclohex-2-en-1-one is CCCCCCCCCCCCCCCCCCCC1=CC(=O)CCC1.
What is the InChIKey of 3-nonadecylcyclohex-2-en-1-one?
The InChIKey is RTFRBESLWPQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h23H,2-22H2,1H3.
What are the key properties of 3-nonadecylcyclohex-2-en-1-one?
3-nonadecylcyclohex-2-en-1-one has a molecular weight of 362.64 g/mol, XLogP of 8.71, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonadecylcyclohex-2-en-1-one is sourced from PubChem (CID 71332898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).