(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one

C30H48O — CID 143095107

IUPAC(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one
SMILESCCCCCCCCCC(=O)CC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C
InChIInChI=1S/C30H48O/c1-6-7-8-9-10-11-12-21-29(31)22-14-18-25(2)16-13-17-26(3)23-24-30-27(4)19-15-20-28(30)5/h13,16-18,23-24,27H,6-12,14-15,19-22H2,1-5H3/b16-13+,24-23+,25-18+,26-17+
InChIKeyLYLDBDQRDUWASE-NNUKRWQXSA-N
MW424.71 g/mol
LogP9.62
Rot. Bonds15

About (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one

(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one (PubChem CID 143095107) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one.

Molecular Properties

Compound Name(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one
PubChem CID143095107
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one
SMILESCCCCCCCCCC(=O)CC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C
InChIInChI=1S/C30H48O/c1-6-7-8-9-10-11-12-21-29(31)22-14-18-25(2)16-13-17-26(3)23-24-30-27(4)19-15-20-28(30)5/h13,16-18,23-24,27H,6-12,14-15,19-22H2,1-5H3/b16-13+,24-23+,25-18+,26-17+
InChIKeyLYLDBDQRDUWASE-NNUKRWQXSA-N
XLogP9.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E,7E,9E,11E)-12-(2,6-dimethylcyclohexen-1-yl)-6,10-dimethyldodeca-5,7,9,11-tetraen-2-one
CID 143095132
3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
CID 72799129
(2Z,4E,6E,8E)-9-(2,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-amine
CID 143520371
2-[(1E,3E,5E,7E)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethylcyclohexene
CID 143095124
(1E,3Z,5E,7E)-8-(2,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraen-1-ol;ethane
CID 144550356
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
CID 175595647
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-octadec-9-enoic acid
CID 90659725
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165305781

Frequently Asked Questions

What is the IUPAC name of (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one?
The IUPAC name of (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one (CID 143095107) is (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one.
What is the SMILES notation for (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one?
The canonical SMILES for (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one is CCCCCCCCCC(=O)CC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1C.
What is the InChIKey of (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one?
The InChIKey is LYLDBDQRDUWASE-NNUKRWQXSA-N. The full InChI is InChI=1S/C30H48O/c1-6-7-8-9-10-11-12-21-29(31)22-14-18-25(2)16-13-17-26(3)23-24-30-27(4)19-15-20-28(30)5/h13,16-18,23-24,27H,6-12,14-15,19-22H2,1-5H3/b16-13+,24-23+,25-18+,26-17+.
What are the key properties of (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one?
(13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one has a molecular weight of 424.71 g/mol, XLogP of 9.62, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,15E,17E,19E)-20-(2,6-dimethylcyclohexen-1-yl)-14,18-dimethylicosa-13,15,17,19-tetraen-10-one is sourced from PubChem (CID 143095107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).