4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one

C20H24O3 — CID 10828930

IUPAC4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one
SMILESC#CC1(c2ccc(OC)c(OC3CCCC3)c2)CCC(=O)CC1
InChIInChI=1S/C20H24O3/c1-3-20(12-10-16(21)11-13-20)15-8-9-18(22-2)19(14-15)23-17-6-4-5-7-17/h1,8-9,14,17H,4-7,10-13H2,2H3
InChIKeyHUUANGGGQAYPDU-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.03
Rot. Bonds4

About 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one

4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one (PubChem CID 10828930) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one.

Molecular Properties

Compound Name4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one
PubChem CID10828930
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one
SMILESC#CC1(c2ccc(OC)c(OC3CCCC3)c2)CCC(=O)CC1
InChIInChI=1S/C20H24O3/c1-3-20(12-10-16(21)11-13-20)15-8-9-18(22-2)19(14-15)23-17-6-4-5-7-17/h1,8-9,14,17H,4-7,10-13H2,2H3
InChIKeyHUUANGGGQAYPDU-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one?
The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one (CID 10828930) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one.
What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one?
The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one is C#CC1(c2ccc(OC)c(OC3CCCC3)c2)CCC(=O)CC1.
What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one?
The InChIKey is HUUANGGGQAYPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-20(12-10-16(21)11-13-20)15-8-9-18(22-2)19(14-15)23-17-6-4-5-7-17/h1,8-9,14,17H,4-7,10-13H2,2H3.
What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one?
4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one has a molecular weight of 312.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethynylcyclohexan-1-one is sourced from PubChem (CID 10828930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).