heptadec-2-en-7-one

C17H32O — CID 54227331

IUPACheptadec-2-en-7-one
SMILESCC=CCCCC(=O)CCCCCCCCCC
InChIInChI=1S/C17H32O/c1-3-5-7-9-10-11-12-14-16-17(18)15-13-8-6-4-2/h4,6H,3,5,7-16H2,1-2H3
InChIKeyQGTVZZORTUFTDQ-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.83
Rot. Bonds13

About heptadec-2-en-7-one

heptadec-2-en-7-one (PubChem CID 54227331) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is heptadec-2-en-7-one.

Molecular Properties

Compound Nameheptadec-2-en-7-one
PubChem CID54227331
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Nameheptadec-2-en-7-one
SMILESCC=CCCCC(=O)CCCCCCCCCC
InChIInChI=1S/C17H32O/c1-3-5-7-9-10-11-12-14-16-17(18)15-13-8-6-4-2/h4,6H,3,5,7-16H2,1-2H3
InChIKeyQGTVZZORTUFTDQ-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.83
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

undec-2-en-6-one;hydrochloride
CID 175086863
(E)-triacont-15-ene-8,23-dione
CID 11849500
(2Z,19Z)-henicosa-2,19-dien-11-one
CID 170029762
heptan-3-one;non-2-ene
CID 175423097
(E)-nonadec-12-en-9-one
CID 15584258
(Z)-dodec-2-ene;propan-2-one
CID 175013676
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of heptadec-2-en-7-one?
The IUPAC name of heptadec-2-en-7-one (CID 54227331) is heptadec-2-en-7-one.
What is the SMILES notation for heptadec-2-en-7-one?
The canonical SMILES for heptadec-2-en-7-one is CC=CCCCC(=O)CCCCCCCCCC.
What is the InChIKey of heptadec-2-en-7-one?
The InChIKey is QGTVZZORTUFTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-3-5-7-9-10-11-12-14-16-17(18)15-13-8-6-4-2/h4,6H,3,5,7-16H2,1-2H3.
What are the key properties of heptadec-2-en-7-one?
heptadec-2-en-7-one has a molecular weight of 252.44 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-2-en-7-one is sourced from PubChem (CID 54227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).