(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

C40H50O — CID 163024528

IUPAC(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1
InChIKeySIBBLZCWSMCOKD-YMGIVJASSA-N
MW546.84 g/mol
LogP10.58
Rot. Bonds8

About (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol (PubChem CID 163024528) has the molecular formula C40H50O and a molecular weight of 546.84 g/mol. Its IUPAC name is (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
PubChem CID163024528
Molecular FormulaC40H50O
Molecular Weight546.84 g/mol
Exact Mass546.39
IUPAC Name(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1
InChIKeySIBBLZCWSMCOKD-YMGIVJASSA-N
XLogP10.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?
The IUPAC name of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol (CID 163024528) is (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol 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/c2ccc(C)c(C)c2C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?
The InChIKey is SIBBLZCWSMCOKD-YMGIVJASSA-N. The full InChI is InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1.
What are the key properties of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol has a molecular weight of 546.84 g/mol, XLogP of 10.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 163024528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).