(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one

C48H74O2 — CID 159107554

IUPAC(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C)C
InChIInChI=1S/C25H38O.C23H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)24(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)22(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3;5-6,8-9,11-12,14-15,17-18,22H,4,7,10,13,16,19-21H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyKEBSABUOUARXQA-FIAQIACWSA-N
MW683.12 g/mol
LogP14.82
Rot. Bonds29

About (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one

(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one (PubChem CID 159107554) has the molecular formula C48H74O2 and a molecular weight of 683.12 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one.

Molecular Properties

Compound Name(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one
PubChem CID159107554
Molecular FormulaC48H74O2
Molecular Weight683.12 g/mol
Exact Mass682.57
IUPAC Name(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C)C
InChIInChI=1S/C25H38O.C23H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)24(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)22(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3;5-6,8-9,11-12,14-15,17-18,22H,4,7,10,13,16,19-21H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyKEBSABUOUARXQA-FIAQIACWSA-N
XLogP14.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.12
LogP ≤ 514.82
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'}

Analyze (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one?
The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one (CID 159107554) is (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one.
What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one?
The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C)C.
What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one?
The InChIKey is KEBSABUOUARXQA-FIAQIACWSA-N. The full InChI is InChI=1S/C25H38O.C23H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)24(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)22(2)3/h5-6,8-9,11-12,14-15,17-18,20-21,24H,4,7,10,13,16,19,22-23H2,1-3H3;5-6,8-9,11-12,14-15,17-18,22H,4,7,10,13,16,19-21H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one?
(7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one has a molecular weight of 683.12 g/mol, XLogP of 14.82, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z,16Z,19Z)-2-methyldocosa-7,10,13,16,19-pentaen-3-one;(6Z,9Z,12Z,15Z,18Z,21Z)-2-methyltetracosa-6,9,12,15,18,21-hexaen-3-one is sourced from PubChem (CID 159107554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).