hexadec-13-ene-2,6-dione

C16H28O2 — CID 141028484

IUPAChexadec-13-ene-2,6-dione
SMILESCCC=CCCCCCCC(=O)CCCC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-13-16(18)14-11-12-15(2)17/h4-5H,3,6-14H2,1-2H3
InChIKeyLFVXJYQAKCTHIF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.62
Rot. Bonds12

About hexadec-13-ene-2,6-dione

hexadec-13-ene-2,6-dione (PubChem CID 141028484) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is hexadec-13-ene-2,6-dione.

Molecular Properties

Compound Namehexadec-13-ene-2,6-dione
PubChem CID141028484
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namehexadec-13-ene-2,6-dione
SMILESCCC=CCCCCCCC(=O)CCCC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-13-16(18)14-11-12-15(2)17/h4-5H,3,6-14H2,1-2H3
InChIKeyLFVXJYQAKCTHIF-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-non-6-en-2-one
CID 11105450
hexadec-8-ene-2,15-dione
CID 91429732
(Z)-1-hydroxyundec-8-en-3-one
CID 174922632
henicos-9-en-2-one
CID 91100997
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tricos-16-en-2-one
CID 134866400
pentadec-10-en-2-one
CID 71443705
tetratriacont-20-en-2-one
CID 56637991
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of hexadec-13-ene-2,6-dione?
The IUPAC name of hexadec-13-ene-2,6-dione (CID 141028484) is hexadec-13-ene-2,6-dione.
What is the SMILES notation for hexadec-13-ene-2,6-dione?
The canonical SMILES for hexadec-13-ene-2,6-dione is CCC=CCCCCCCC(=O)CCCC(C)=O.
What is the InChIKey of hexadec-13-ene-2,6-dione?
The InChIKey is LFVXJYQAKCTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-13-16(18)14-11-12-15(2)17/h4-5H,3,6-14H2,1-2H3.
What are the key properties of hexadec-13-ene-2,6-dione?
hexadec-13-ene-2,6-dione has a molecular weight of 252.40 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-13-ene-2,6-dione is sourced from PubChem (CID 141028484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).