6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one

C40H50O3 — CID 101423190

IUPAC6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
InChIKeyQQQGKROJPRSZGA-XIJSTYEFSA-N
MW578.84 g/mol
LogP9.88
Rot. Bonds13

About 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one (PubChem CID 101423190) has the molecular formula C40H50O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one
PubChem CID101423190
Molecular FormulaC40H50O3
Molecular Weight578.84 g/mol
Exact Mass578.38
IUPAC Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
InChIKeyQQQGKROJPRSZGA-XIJSTYEFSA-N
XLogP9.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one (CID 101423190) is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one is CC(=O)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.
What is the InChIKey of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one?
The InChIKey is QQQGKROJPRSZGA-XIJSTYEFSA-N. The full InChI is InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+.
What are the key properties of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one?
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one has a molecular weight of 578.84 g/mol, XLogP of 9.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 101423190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).