4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol

C19H26O2 — CID 64738452

IUPAC4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC1CCC(C)C(C)C1
InChIInChI=1S/C19H26O2/c1-14-7-9-18(13-15(14)2)21-19-10-8-17(12-16(19)3)6-4-5-11-20/h8,10,12,14-15,18,20H,5,7,9,11,13H2,1-3H3
InChIKeyPCTAYMSZUUNYHQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.93
Rot. Bonds3

About 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol

4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol (PubChem CID 64738452) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol
PubChem CID64738452
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC1CCC(C)C(C)C1
InChIInChI=1S/C19H26O2/c1-14-7-9-18(13-15(14)2)21-19-10-8-17(12-16(19)3)6-4-5-11-20/h8,10,12,14-15,18,20H,5,7,9,11,13H2,1-3H3
InChIKeyPCTAYMSZUUNYHQ-UHFFFAOYSA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol (CID 64738452) is 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OC1CCC(C)C(C)C1.
What is the InChIKey of 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is PCTAYMSZUUNYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-14-7-9-18(13-15(14)2)21-19-10-8-17(12-16(19)3)6-4-5-11-20/h8,10,12,14-15,18,20H,5,7,9,11,13H2,1-3H3.
What are the key properties of 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol?
4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 286.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 64738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).