hexadec-1-en-3-one

C16H30O — CID 13310112

IUPAChexadec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyVKZGZMNKJFNRAV-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.44
Rot. Bonds13

About hexadec-1-en-3-one

hexadec-1-en-3-one (PubChem CID 13310112) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is hexadec-1-en-3-one.

Molecular Properties

Compound Namehexadec-1-en-3-one
PubChem CID13310112
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Namehexadec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyVKZGZMNKJFNRAV-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadec-1-en-3-one?
The IUPAC name of hexadec-1-en-3-one (CID 13310112) is hexadec-1-en-3-one.
What is the SMILES notation for hexadec-1-en-3-one?
The canonical SMILES for hexadec-1-en-3-one is C=CC(=O)CCCCCCCCCCCCC.
What is the InChIKey of hexadec-1-en-3-one?
The InChIKey is VKZGZMNKJFNRAV-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/h4H,2-3,5-15H2,1H3.
What are the key properties of hexadec-1-en-3-one?
hexadec-1-en-3-one has a molecular weight of 238.41 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-en-3-one is sourced from PubChem (CID 13310112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).