(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one

C19H32O — CID 102012881

IUPAC(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCC/C=C/C(C)=O
InChIInChI=1S/C19H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-,18-17+
InChIKeyPFWSGTKOTRLTBS-GQQAEKEGSA-N
MW276.46 g/mol
LogP6.16
Rot. Bonds13

About (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one

(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one (PubChem CID 102012881) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one.

Molecular Properties

Compound Name(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one
PubChem CID102012881
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCC/C=C/C(C)=O
InChIInChI=1S/C19H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-,18-17+
InChIKeyPFWSGTKOTRLTBS-GQQAEKEGSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 159452579
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CID 158998324
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CID 162178060
(3E,11E)-tetradeca-3,11-diene-2,13-dione
CID 24974321
hexadecanoic acid;non-3-en-2-one
CID 161074659
methane;oct-3-en-2-one
CID 175702789
4-oxohenicosa-5,12,15-trienal
CID 91135390
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
decan-3-one;dec-3-en-2-one
CID 174922599

Frequently Asked Questions

What is the IUPAC name of (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one?
The IUPAC name of (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one (CID 102012881) is (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one.
What is the SMILES notation for (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one?
The canonical SMILES for (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one is CCCCC/C=C\C/C=C\CCCCC/C=C/C(C)=O.
What is the InChIKey of (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one?
The InChIKey is PFWSGTKOTRLTBS-GQQAEKEGSA-N. The full InChI is InChI=1S/C19H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-,18-17+.
What are the key properties of (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one?
(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one has a molecular weight of 276.46 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one is sourced from PubChem (CID 102012881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).