4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol

C45H62O2 — CID 171118928

IUPAC4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol
SMILESCC(C)=CCC(/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)CC(O)=CC1(C)C)C(C)(C)O
InChIInChI=1S/C45H62O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,33,41,46-47H,29,32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+
InChIKeySKRRRHHYRQAZNI-LRVRPKNKSA-N
MW634.99 g/mol
LogP12.99
Rot. Bonds15

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol (PubChem CID 171118928) has the molecular formula C45H62O2 and a molecular weight of 634.99 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol
PubChem CID171118928
Molecular FormulaC45H62O2
Molecular Weight634.99 g/mol
Exact Mass634.47
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol
SMILESCC(C)=CCC(/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)CC(O)=CC1(C)C)C(C)(C)O
InChIInChI=1S/C45H62O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,33,41,46-47H,29,32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+
InChIKeySKRRRHHYRQAZNI-LRVRPKNKSA-N
XLogP12.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol?
The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol (CID 171118928) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol.
What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol?
The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol is CC(C)=CCC(/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)CC(O)=CC1(C)C)C(C)(C)O.
What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol?
The InChIKey is SKRRRHHYRQAZNI-LRVRPKNKSA-N. The full InChI is InChI=1S/C45H62O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,33,41,46-47H,29,32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+.
What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol?
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol has a molecular weight of 634.99 g/mol, XLogP of 12.99, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol is sourced from PubChem (CID 171118928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).