hexadec-6-en-3-one

C16H30O — CID 141403796

IUPAChexadec-6-en-3-one
SMILESCCCCCCCCCC=CCCC(=O)CC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKeyUXGZALUATOKJES-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.44
Rot. Bonds12

About hexadec-6-en-3-one

hexadec-6-en-3-one (PubChem CID 141403796) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is hexadec-6-en-3-one.

Molecular Properties

Compound Namehexadec-6-en-3-one
PubChem CID141403796
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Namehexadec-6-en-3-one
SMILESCCCCCCCCCC=CCCC(=O)CC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKeyUXGZALUATOKJES-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.44
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)-nonadec-12-en-9-one
CID 15584258
pentadec-10-en-3-one
CID 175973732
heptan-3-one;non-2-ene
CID 175423097
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-heptadec-5-en-2-one
CID 87291834
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
carbonic acid;(Z)-octadec-9-ene
CID 87599003
decan-3-one;dec-3-en-2-one
CID 174922599
bis(undec-4-enoic acid);zinc
CID 172555666

Frequently Asked Questions

What is the IUPAC name of hexadec-6-en-3-one?
The IUPAC name of hexadec-6-en-3-one (CID 141403796) is hexadec-6-en-3-one.
What is the SMILES notation for hexadec-6-en-3-one?
The canonical SMILES for hexadec-6-en-3-one is CCCCCCCCCC=CCCC(=O)CC.
What is the InChIKey of hexadec-6-en-3-one?
The InChIKey is UXGZALUATOKJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h12-13H,3-11,14-15H2,1-2H3.
What are the key properties of hexadec-6-en-3-one?
hexadec-6-en-3-one has a molecular weight of 238.41 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-6-en-3-one is sourced from PubChem (CID 141403796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).