ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate

C15H18O2 — CID 116545608

IUPACethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(CC(C)C)c1
InChIInChI=1S/C15H18O2/c1-4-17-15(16)9-8-13-6-5-7-14(11-13)10-12(2)3/h5-7,11-12H,4,10H2,1-3H3
InChIKeyJPWODBFJUIDLDM-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.80
Rot. Bonds3

About ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate

ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate (PubChem CID 116545608) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
PubChem CID116545608
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Nameethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(CC(C)C)c1
InChIInChI=1S/C15H18O2/c1-4-17-15(16)9-8-13-6-5-7-14(11-13)10-12(2)3/h5-7,11-12H,4,10H2,1-3H3
InChIKeyJPWODBFJUIDLDM-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
CID 142193257
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
methyl 3-(3-propylphenyl)prop-2-ynoate
CID 116545604
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
3-(2-methylpropyl)benzonitrile
CID 19024755
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
3-(2-methylpropyl)benzamide
CID 23130390
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate (CID 116545608) is ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1cccc(CC(C)C)c1.
What is the InChIKey of ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate?
The InChIKey is JPWODBFJUIDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-17-15(16)9-8-13-6-5-7-14(11-13)10-12(2)3/h5-7,11-12H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate?
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate has a molecular weight of 230.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 116545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).