henicos-9-en-2-one

C21H40O — CID 91100997

IUPAChenicos-9-en-2-one
SMILESCCCCCCCCCCCC=CCCCCCCC(C)=O
InChIInChI=1S/C21H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h13-14H,3-12,15-20H2,1-2H3
InChIKeyFSPYXFVHLMDQTN-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.39
Rot. Bonds17

About henicos-9-en-2-one

henicos-9-en-2-one (PubChem CID 91100997) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is henicos-9-en-2-one.

Molecular Properties

Compound Namehenicos-9-en-2-one
PubChem CID91100997
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Namehenicos-9-en-2-one
SMILESCCCCCCCCCCCC=CCCCCCCC(C)=O
InChIInChI=1S/C21H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h13-14H,3-12,15-20H2,1-2H3
InChIKeyFSPYXFVHLMDQTN-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.39
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

(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
disodium;hydride;(Z)-nonadec-10-en-2-one
CID 175011557
heptatriaconta-6,28-dien-2-one
CID 549930
pentadec-10-en-2-one
CID 71443705
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
dodec-7-en-2-one
CID 123882998
nonadeca-9,11-dien-2-one
CID 76564066

Frequently Asked Questions

What is the IUPAC name of henicos-9-en-2-one?
The IUPAC name of henicos-9-en-2-one (CID 91100997) is henicos-9-en-2-one.
What is the SMILES notation for henicos-9-en-2-one?
The canonical SMILES for henicos-9-en-2-one is CCCCCCCCCCCC=CCCCCCCC(C)=O.
What is the InChIKey of henicos-9-en-2-one?
The InChIKey is FSPYXFVHLMDQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h13-14H,3-12,15-20H2,1-2H3.
What are the key properties of henicos-9-en-2-one?
henicos-9-en-2-one has a molecular weight of 308.55 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-9-en-2-one is sourced from PubChem (CID 91100997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).