4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol

C18H24O2 — CID 63862384

IUPAC4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
SMILESCCC1CCCCC1Oc1ccc(C#CCCO)cc1
InChIInChI=1S/C18H24O2/c1-2-16-8-3-4-9-18(16)20-17-12-10-15(11-13-17)7-5-6-14-19/h10-13,16,18-19H,2-4,6,8-9,14H2,1H3
InChIKeyWMVULWKZQFZDON-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.77
Rot. Bonds4

About 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol

4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol (PubChem CID 63862384) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
PubChem CID63862384
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
SMILESCCC1CCCCC1Oc1ccc(C#CCCO)cc1
InChIInChI=1S/C18H24O2/c1-2-16-8-3-4-9-18(16)20-17-12-10-15(11-13-17)7-5-6-14-19/h10-13,16,18-19H,2-4,6,8-9,14H2,1H3
InChIKeyWMVULWKZQFZDON-UHFFFAOYSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.77
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-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol (CID 63862384) is 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol is CCC1CCCCC1Oc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The InChIKey is WMVULWKZQFZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-16-8-3-4-9-18(16)20-17-12-10-15(11-13-17)7-5-6-14-19/h10-13,16,18-19H,2-4,6,8-9,14H2,1H3.
What are the key properties of 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol has a molecular weight of 272.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylcyclohexyl)oxyphenyl]but-3-yn-1-ol is sourced from PubChem (CID 63862384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).