1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol

C24H40O — CID 176730371

IUPAC1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol
SMILESCCCCCC(Cc1ccc(C(C)(C)C)cc1)CC1(O)CCCCC1
InChIInChI=1S/C24H40O/c1-5-6-8-11-21(19-24(25)16-9-7-10-17-24)18-20-12-14-22(15-13-20)23(2,3)4/h12-15,21,25H,5-11,16-19H2,1-4H3
InChIKeyGMRWRUJAJQWGRW-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.81
Rot. Bonds8

About 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol

1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol (PubChem CID 176730371) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol
PubChem CID176730371
Molecular FormulaC24H40O
Molecular Weight344.58 g/mol
Exact Mass344.31
IUPAC Name1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol
SMILESCCCCCC(Cc1ccc(C(C)(C)C)cc1)CC1(O)CCCCC1
InChIInChI=1S/C24H40O/c1-5-6-8-11-21(19-24(25)16-9-7-10-17-24)18-20-12-14-22(15-13-20)23(2,3)4/h12-15,21,25H,5-11,16-19H2,1-4H3
InChIKeyGMRWRUJAJQWGRW-UHFFFAOYSA-N
XLogP6.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol (CID 176730371) is 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol is CCCCCC(Cc1ccc(C(C)(C)C)cc1)CC1(O)CCCCC1.
What is the InChIKey of 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol?
The InChIKey is GMRWRUJAJQWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O/c1-5-6-8-11-21(19-24(25)16-9-7-10-17-24)18-20-12-14-22(15-13-20)23(2,3)4/h12-15,21,25H,5-11,16-19H2,1-4H3.
What are the key properties of 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol?
1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol has a molecular weight of 344.58 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-tert-butylphenyl)methyl]heptyl]cyclohexan-1-ol is sourced from PubChem (CID 176730371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).