(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one

C20H34O — CID 59917255

IUPAC(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one
SMILESCCC/C=C\C/C=C\C/C=C\CCCCCCCC(C)=O
InChIInChI=1S/C20H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyOJFVLICGUWBRQN-AGRJPVHOSA-N
MW290.49 g/mol
LogP6.55
Rot. Bonds14

About (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one

(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one (PubChem CID 59917255) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one.

Molecular Properties

Compound Name(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one
PubChem CID59917255
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one
SMILESCCC/C=C\C/C=C\C/C=C\CCCCCCCC(C)=O
InChIInChI=1S/C20H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyOJFVLICGUWBRQN-AGRJPVHOSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.55
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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(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraen-2-one
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(E)-icos-10-en-2-one
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(E)-dotriacont-23-en-2-one
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(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
henicos-9-en-2-one
CID 91100997
(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
pentadec-10-en-2-one
CID 71443705
hexadec-8-ene-2,15-dione
CID 91429732

Frequently Asked Questions

What is the IUPAC name of (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one?
The IUPAC name of (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one (CID 59917255) is (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one.
What is the SMILES notation for (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one?
The canonical SMILES for (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one is CCC/C=C\C/C=C\C/C=C\CCCCCCCC(C)=O.
What is the InChIKey of (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one?
The InChIKey is OJFVLICGUWBRQN-AGRJPVHOSA-N. The full InChI is InChI=1S/C20H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one?
(10Z,13Z,16Z)-icosa-10,13,16-trien-2-one has a molecular weight of 290.49 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z,16Z)-icosa-10,13,16-trien-2-one is sourced from PubChem (CID 59917255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).