4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol

C26H32O3 — CID 170976593

IUPAC4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol
SMILESC=C(O)/C(=C(/OCc1ccccc1)C1CCC(O)CC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H32O3/c1-17-14-18(2)24(19(3)15-17)25(20(4)27)26(22-10-12-23(28)13-11-22)29-16-21-8-6-5-7-9-21/h5-9,14-15,22-23,27-28H,4,10-13,16H2,1-3H3/b26-25-
InChIKeyHOYIMUFQKOQMIR-QPLCGJKRSA-N
MW392.54 g/mol
LogP6.16
Rot. Bonds6

About 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol

4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol (PubChem CID 170976593) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol
PubChem CID170976593
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol
SMILESC=C(O)/C(=C(/OCc1ccccc1)C1CCC(O)CC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H32O3/c1-17-14-18(2)24(19(3)15-17)25(20(4)27)26(22-10-12-23(28)13-11-22)29-16-21-8-6-5-7-9-21/h5-9,14-15,22-23,27-28H,4,10-13,16H2,1-3H3/b26-25-
InChIKeyHOYIMUFQKOQMIR-QPLCGJKRSA-N
XLogP6.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol with MolForge

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Related Compounds

(E)-3-[4-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]cyclohexyl]-3-phenylmethoxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 170976391
(4-hydroxycyclohexyl)-(2,4,6-trimethylphenyl)methanone
CID 116920159
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
benzyl [(2,4,6-trimethylbenzoyl)-bis(trimethylsilyl)silyl]formate
CID 100937357
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
4-methylpenta-1,3-dien-2-yloxymethylbenzene
CID 143601127
[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene
CID 145085704
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(Z)-2-phenylmethoxybut-2-enal
CID 155092165
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol?
The IUPAC name of 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol (CID 170976593) is 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol is C=C(O)/C(=C(/OCc1ccccc1)C1CCC(O)CC1)c1c(C)cc(C)cc1C.
What is the InChIKey of 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol?
The InChIKey is HOYIMUFQKOQMIR-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H32O3/c1-17-14-18(2)24(19(3)15-17)25(20(4)27)26(22-10-12-23(28)13-11-22)29-16-21-8-6-5-7-9-21/h5-9,14-15,22-23,27-28H,4,10-13,16H2,1-3H3/b26-25-.
What are the key properties of 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol?
4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol has a molecular weight of 392.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-hydroxy-1-phenylmethoxy-2-(2,4,6-trimethylphenyl)buta-1,3-dienyl]cyclohexan-1-ol is sourced from PubChem (CID 170976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).