(E)-heptadec-5-en-2-one

C17H32O — CID 87291834

IUPAC(E)-heptadec-5-en-2-one
SMILESCCCCCCCCCCC/C=C/CCC(C)=O
InChIInChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h13-14H,3-12,15-16H2,1-2H3/b14-13+
InChIKeyKDECLFUTXFFKNM-BUHFOSPRSA-N
MW252.44 g/mol
LogP5.83
Rot. Bonds13

About (E)-heptadec-5-en-2-one

(E)-heptadec-5-en-2-one (PubChem CID 87291834) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (E)-heptadec-5-en-2-one.

Molecular Properties

Compound Name(E)-heptadec-5-en-2-one
PubChem CID87291834
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(E)-heptadec-5-en-2-one
SMILESCCCCCCCCCCC/C=C/CCC(C)=O
InChIInChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h13-14H,3-12,15-16H2,1-2H3/b14-13+
InChIKeyKDECLFUTXFFKNM-BUHFOSPRSA-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

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(Z)-pentacos-16-en-2-one
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(E)-icos-10-en-2-one
CID 137410632
heptatriaconta-6,28-dien-2-one
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(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
dec-5-en-2-one
CID 71363330
disodium;hydride;(Z)-nonadec-10-en-2-one
CID 175011557
pentadec-10-en-2-one
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(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807

Frequently Asked Questions

What is the IUPAC name of (E)-heptadec-5-en-2-one?
The IUPAC name of (E)-heptadec-5-en-2-one (CID 87291834) is (E)-heptadec-5-en-2-one.
What is the SMILES notation for (E)-heptadec-5-en-2-one?
The canonical SMILES for (E)-heptadec-5-en-2-one is CCCCCCCCCCC/C=C/CCC(C)=O.
What is the InChIKey of (E)-heptadec-5-en-2-one?
The InChIKey is KDECLFUTXFFKNM-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h13-14H,3-12,15-16H2,1-2H3/b14-13+.
What are the key properties of (E)-heptadec-5-en-2-one?
(E)-heptadec-5-en-2-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 (E)-heptadec-5-en-2-one is sourced from PubChem (CID 87291834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).