methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate

C19H24O3 — CID 67483766

IUPACmethyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
SMILESCOCC#Cc1ccc(C(CC2CCCC2)C(=O)OC)cc1
InChIInChI=1S/C19H24O3/c1-21-13-5-8-15-9-11-17(12-10-15)18(19(20)22-2)14-16-6-3-4-7-16/h9-12,16,18H,3-4,6-7,13-14H2,1-2H3
InChIKeyPPAFRAPMWPEVBJ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate

methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate (PubChem CID 67483766) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
PubChem CID67483766
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Namemethyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
SMILESCOCC#Cc1ccc(C(CC2CCCC2)C(=O)OC)cc1
InChIInChI=1S/C19H24O3/c1-21-13-5-8-15-9-11-17(12-10-15)18(19(20)22-2)14-16-6-3-4-7-16/h9-12,16,18H,3-4,6-7,13-14H2,1-2H3
InChIKeyPPAFRAPMWPEVBJ-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.52
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 methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate (CID 67483766) is methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate is COCC#Cc1ccc(C(CC2CCCC2)C(=O)OC)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate?
The InChIKey is PPAFRAPMWPEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-21-13-5-8-15-9-11-17(12-10-15)18(19(20)22-2)14-16-6-3-4-7-16/h9-12,16,18H,3-4,6-7,13-14H2,1-2H3.
What are the key properties of methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate?
methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate has a molecular weight of 300.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate is sourced from PubChem (CID 67483766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).