4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol

C21H32O2 — CID 139991281

IUPAC4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol
SMILESCCCC1=CC(O)=CCC1(C)CC1(C)CC=C(O)C=C1CCC
InChIInChI=1S/C21H32O2/c1-5-7-16-13-18(22)9-11-20(16,3)15-21(4)12-10-19(23)14-17(21)8-6-2/h9-10,13-14,22-23H,5-8,11-12,15H2,1-4H3
InChIKeyQUSWCIFFWSUEJO-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.53
Rot. Bonds6

About 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol

4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol (PubChem CID 139991281) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol
PubChem CID139991281
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol
SMILESCCCC1=CC(O)=CCC1(C)CC1(C)CC=C(O)C=C1CCC
InChIInChI=1S/C21H32O2/c1-5-7-16-13-18(22)9-11-20(16,3)15-21(4)12-10-19(23)14-17(21)8-6-2/h9-10,13-14,22-23H,5-8,11-12,15H2,1-4H3
InChIKeyQUSWCIFFWSUEJO-UHFFFAOYSA-N
XLogP6.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4'-Dihydro-3,4,3',4'-tetradehydro-beta,beta-carotene
CID 10875440
7,8-Dihydroretinol
CID 13730286
4,4-Dihydroxy-all-trans-beta-carotene
CID 131841452
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,7-triene-1,6-diol
CID 5463124
(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol
CID 444871
15-Methyl retinol
CID 6443602
2-Methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol
CID 91016608
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
CID 76706
Hydroxenin
CID 13135566
15-Dimethylretinol
CID 19693551
5-[1,1,1,3,3,3-Hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol
CID 58852652
(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol
CID 163479826

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol (CID 139991281) is 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol is CCCC1=CC(O)=CCC1(C)CC1(C)CC=C(O)C=C1CCC.
What is the InChIKey of 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol?
The InChIKey is QUSWCIFFWSUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-7-16-13-18(22)9-11-20(16,3)15-21(4)12-10-19(23)14-17(21)8-6-2/h9-10,13-14,22-23H,5-8,11-12,15H2,1-4H3.
What are the key properties of 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol?
4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol has a molecular weight of 316.49 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139991281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).