13-methyldocosa-7,10,13,16,19-pentaen-3-one

C23H36O — CID 123703858

IUPAC13-methyldocosa-7,10,13,16,19-pentaen-3-one
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)CC
InChIInChI=1S/C23H36O/c1-4-6-7-8-10-13-16-19-22(3)20-17-14-11-9-12-15-18-21-23(24)5-2/h6-7,9-10,12-14,17,19H,4-5,8,11,15-16,18,20-21H2,1-3H3
InChIKeyMTNSOJQGKGIBOF-UHFFFAOYSA-N
MW328.54 g/mol
LogP7.28
Rot. Bonds14

About 13-methyldocosa-7,10,13,16,19-pentaen-3-one

13-methyldocosa-7,10,13,16,19-pentaen-3-one (PubChem CID 123703858) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 13-methyldocosa-7,10,13,16,19-pentaen-3-one.

Molecular Properties

Compound Name13-methyldocosa-7,10,13,16,19-pentaen-3-one
PubChem CID123703858
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name13-methyldocosa-7,10,13,16,19-pentaen-3-one
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)CC
InChIInChI=1S/C23H36O/c1-4-6-7-8-10-13-16-19-22(3)20-17-14-11-9-12-15-18-21-23(24)5-2/h6-7,9-10,12-14,17,19H,4-5,8,11,15-16,18,20-21H2,1-3H3
InChIKeyMTNSOJQGKGIBOF-UHFFFAOYSA-N
XLogP7.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 57.28
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

sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate
CID 123431287
methyl 11-methylicosa-5,8,11,14,17-pentaenoate
CID 123385546
(6E,9E,12E,15E,18E,21Z)-tetracosa-6,9,12,15,18,21-hexaen-3-one
CID 90126203
(8Z,11Z,14Z,17Z,20Z)-1-aminotricosa-8,11,14,17,20-pentaen-4-one
CID 158915698
(3Z,6Z,9Z,12Z,15Z,20E)-20-methyltricosa-3,6,9,12,15,20-hexaene
CID 162073402
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
icosa-5,8,11,14,17-pentaenamide
CID 160981167
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
(5Z,8Z,11Z,14E,17Z)-15-hydroperoxyicosa-5,8,11,14,17-pentaenoic acid
CID 131888630
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
(Z)-non-6-en-2-one
CID 11105450
(6Z,9Z,12Z,15Z,18Z,21Z)-1-aminotetracosa-6,9,12,15,18,21-hexaen-4-one
CID 157366547

Frequently Asked Questions

What is the IUPAC name of 13-methyldocosa-7,10,13,16,19-pentaen-3-one?
The IUPAC name of 13-methyldocosa-7,10,13,16,19-pentaen-3-one (CID 123703858) is 13-methyldocosa-7,10,13,16,19-pentaen-3-one.
What is the SMILES notation for 13-methyldocosa-7,10,13,16,19-pentaen-3-one?
The canonical SMILES for 13-methyldocosa-7,10,13,16,19-pentaen-3-one is CCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)CC.
What is the InChIKey of 13-methyldocosa-7,10,13,16,19-pentaen-3-one?
The InChIKey is MTNSOJQGKGIBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-4-6-7-8-10-13-16-19-22(3)20-17-14-11-9-12-15-18-21-23(24)5-2/h6-7,9-10,12-14,17,19H,4-5,8,11,15-16,18,20-21H2,1-3H3.
What are the key properties of 13-methyldocosa-7,10,13,16,19-pentaen-3-one?
13-methyldocosa-7,10,13,16,19-pentaen-3-one has a molecular weight of 328.54 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyldocosa-7,10,13,16,19-pentaen-3-one is sourced from PubChem (CID 123703858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).