(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate

C18H20O3 — CID 177132360

IUPAC(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate
SMILESC=Cc1ccc(C(=O)OC2(C#CC)CCCC2)c(CO)c1
InChIInChI=1S/C18H20O3/c1-3-9-18(10-5-6-11-18)21-17(20)16-8-7-14(4-2)12-15(16)13-19/h4,7-8,12,19H,2,5-6,10-11,13H2,1H3
InChIKeyAOXDUPORYHMTKN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.31
Rot. Bonds4

About (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate

(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate (PubChem CID 177132360) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate
PubChem CID177132360
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate
SMILESC=Cc1ccc(C(=O)OC2(C#CC)CCCC2)c(CO)c1
InChIInChI=1S/C18H20O3/c1-3-9-18(10-5-6-11-18)21-17(20)16-8-7-14(4-2)12-15(16)13-19/h4,7-8,12,19H,2,5-6,10-11,13H2,1H3
InChIKeyAOXDUPORYHMTKN-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopentyl) 4-ethenyl-2-methoxybenzoate
CID 170048804
(1-methylcyclopentyl) 2-bromo-5-ethenylbenzoate
CID 176819971
2-[(2-carboxy-5-ethenylphenyl)methyl]-4-ethenylbenzoic acid
CID 54324014
[1-(4-fluorophenyl)cyclopentyl] 5-ethenyl-2-hydroxybenzoate
CID 164974517
(1-methylcyclohex-2-en-1-yl) 5-ethenyl-2-hydroxybenzoate
CID 170137242
4-ethenylphthalic acid
CID 90982643
(1-naphthalen-2-ylcyclopentyl) 5-ethenyl-2-hydroxybenzoate
CID 165100881
carbonic acid;4-ethenyl-1,2-diethylbenzene
CID 160975944
4-ethenyl-2-octadecylbenzoic acid
CID 67535409
diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
CID 169051444
(2-chloro-4-ethenylphenyl)methanol
CID 54017504
4-ethenyl-2-methylbenzoic acid;oxirane
CID 175584367

Frequently Asked Questions

What is the IUPAC name of (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate?
The IUPAC name of (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate (CID 177132360) is (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate.
What is the SMILES notation for (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate?
The canonical SMILES for (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate is C=Cc1ccc(C(=O)OC2(C#CC)CCCC2)c(CO)c1.
What is the InChIKey of (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate?
The InChIKey is AOXDUPORYHMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-9-18(10-5-6-11-18)21-17(20)16-8-7-14(4-2)12-15(16)13-19/h4,7-8,12,19H,2,5-6,10-11,13H2,1H3.
What are the key properties of (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate?
(1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-1-ynylcyclopentyl) 4-ethenyl-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 177132360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).