(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

C40H56O2 — CID 134755932

IUPAC(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
SMILESCC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C40H56O2/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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
InChIKeyOPGDFUSKKYCZKS-NTXLUARGSA-N
MW568.89 g/mol
LogP11.29
Rot. Bonds15

About (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione (PubChem CID 134755932) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione.

Molecular Properties

Compound Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
PubChem CID134755932
Molecular FormulaC40H56O2
Molecular Weight568.89 g/mol
Exact Mass568.43
IUPAC Name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
SMILESCC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C40H56O2/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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
InChIKeyOPGDFUSKKYCZKS-NTXLUARGSA-N
XLogP11.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The IUPAC name of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione (CID 134755932) is (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione.
What is the SMILES notation for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The canonical SMILES for (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione is CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
The InChIKey is OPGDFUSKKYCZKS-NTXLUARGSA-N. The full InChI is InChI=1S/C40H56O2/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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1.
What are the key properties of (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione?
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione has a molecular weight of 568.89 g/mol, XLogP of 11.29, 15 rotatable bonds, 0 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)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione is sourced from PubChem (CID 134755932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).