(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one

C40H58O2 — CID 14409606

IUPAC(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)CCCC(C)O)C(C)(C)CCC1
InChIInChI=1S/C40H58O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28,36,41H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKeyTUNCSYYNDGSMRA-JLTXGRSLSA-N
MW570.90 g/mol
LogP11.23
Rot. Bonds15

About (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one (PubChem CID 14409606) has the molecular formula C40H58O2 and a molecular weight of 570.90 g/mol. Its IUPAC name is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one.

Molecular Properties

Compound Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one
PubChem CID14409606
Molecular FormulaC40H58O2
Molecular Weight570.90 g/mol
Exact Mass570.44
IUPAC Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)CCCC(C)O)C(C)(C)CCC1
InChIInChI=1S/C40H58O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28,36,41H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKeyTUNCSYYNDGSMRA-JLTXGRSLSA-N
XLogP11.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one?
The IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one (CID 14409606) is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one.
What is the SMILES notation for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one?
The canonical SMILES for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)CCCC(C)O)C(C)(C)CCC1.
What is the InChIKey of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one?
The InChIKey is TUNCSYYNDGSMRA-JLTXGRSLSA-N. The full InChI is InChI=1S/C40H58O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28,36,41H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+.
What are the key properties of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one?
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one has a molecular weight of 570.90 g/mol, XLogP of 11.23, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one is sourced from PubChem (CID 14409606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).