methyl 3-[(E)-hept-1-enyl]benzoate

C15H20O2 — CID 11148980

IUPACmethyl 3-[(E)-hept-1-enyl]benzoate
SMILESCCCCC/C=C/c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H20O2/c1-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17-2/h7-12H,3-6H2,1-2H3/b9-7+
InChIKeyMXVBZSDQITYQQZ-VQHVLOKHSA-N
MW232.32 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-[(E)-hept-1-enyl]benzoate

methyl 3-[(E)-hept-1-enyl]benzoate (PubChem CID 11148980) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl 3-[(E)-hept-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-hept-1-enyl]benzoate
PubChem CID11148980
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl 3-[(E)-hept-1-enyl]benzoate
SMILESCCCCC/C=C/c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H20O2/c1-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17-2/h7-12H,3-6H2,1-2H3/b9-7+
InChIKeyMXVBZSDQITYQQZ-VQHVLOKHSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
CID 139882777
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
3-[(E)-hex-1-enyl]phenol
CID 121007177
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
CID 125468649

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-hept-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-hept-1-enyl]benzoate (CID 11148980) is methyl 3-[(E)-hept-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-hept-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-hept-1-enyl]benzoate is CCCCC/C=C/c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(E)-hept-1-enyl]benzoate?
The InChIKey is MXVBZSDQITYQQZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17-2/h7-12H,3-6H2,1-2H3/b9-7+.
What are the key properties of methyl 3-[(E)-hept-1-enyl]benzoate?
methyl 3-[(E)-hept-1-enyl]benzoate has a molecular weight of 232.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-hept-1-enyl]benzoate is sourced from PubChem (CID 11148980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).