methyl 4-[(3S)-pent-1-en-3-yl]benzoate

C13H16O2 — CID 11344737

IUPACmethyl 4-[(3S)-pent-1-en-3-yl]benzoate
SMILESC=C[C@H](CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O2/c1-4-10(5-2)11-6-8-12(9-7-11)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m1/s1
InChIKeyNTOUYGLGRYWIGH-SNVBAGLBSA-N
MW204.27 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[(3S)-pent-1-en-3-yl]benzoate

methyl 4-[(3S)-pent-1-en-3-yl]benzoate (PubChem CID 11344737) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 4-[(3S)-pent-1-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-pent-1-en-3-yl]benzoate
PubChem CID11344737
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 4-[(3S)-pent-1-en-3-yl]benzoate
SMILESC=C[C@H](CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O2/c1-4-10(5-2)11-6-8-12(9-7-11)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m1/s1
InChIKeyNTOUYGLGRYWIGH-SNVBAGLBSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[4-ethyl-5-(4-methoxyphenyl)hex-1-en-3-yl]benzoate
CID 176574433
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
CID 75414326
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
CID 139446058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-pent-1-en-3-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-pent-1-en-3-yl]benzoate (CID 11344737) is methyl 4-[(3S)-pent-1-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-pent-1-en-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-pent-1-en-3-yl]benzoate is C=C[C@H](CC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3S)-pent-1-en-3-yl]benzoate?
The InChIKey is NTOUYGLGRYWIGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-10(5-2)11-6-8-12(9-7-11)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m1/s1.
What are the key properties of methyl 4-[(3S)-pent-1-en-3-yl]benzoate?
methyl 4-[(3S)-pent-1-en-3-yl]benzoate has a molecular weight of 204.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-pent-1-en-3-yl]benzoate is sourced from PubChem (CID 11344737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).