methyl 3-(3-propylphenyl)prop-2-enoate

C13H16O2 — CID 139892628

IUPACmethyl 3-(3-propylphenyl)prop-2-enoate
SMILESCCCc1cccc(C=CC(=O)OC)c1
InChIInChI=1S/C13H16O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-10H,3,5H2,1-2H3
InChIKeyKHSRAMIGVVFORC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.83
Rot. Bonds4

About methyl 3-(3-propylphenyl)prop-2-enoate

methyl 3-(3-propylphenyl)prop-2-enoate (PubChem CID 139892628) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 3-(3-propylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-propylphenyl)prop-2-enoate
PubChem CID139892628
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 3-(3-propylphenyl)prop-2-enoate
SMILESCCCc1cccc(C=CC(=O)OC)c1
InChIInChI=1S/C13H16O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-10H,3,5H2,1-2H3
InChIKeyKHSRAMIGVVFORC-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
1-[(Z)-prop-1-enyl]-3-propylbenzene
CID 144823919
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-propylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-propylphenyl)prop-2-enoate (CID 139892628) is methyl 3-(3-propylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-propylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-propylphenyl)prop-2-enoate is CCCc1cccc(C=CC(=O)OC)c1.
What is the InChIKey of methyl 3-(3-propylphenyl)prop-2-enoate?
The InChIKey is KHSRAMIGVVFORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-10H,3,5H2,1-2H3.
What are the key properties of methyl 3-(3-propylphenyl)prop-2-enoate?
methyl 3-(3-propylphenyl)prop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-propylphenyl)prop-2-enoate is sourced from PubChem (CID 139892628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).