methyl 4-hex-5-enylbenzoate

C14H18O2 — CID 15527474

IUPACmethyl 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8-11H,1,4-7H2,2H3
InChIKeyBHSKORVOHUYGOA-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-hex-5-enylbenzoate

methyl 4-hex-5-enylbenzoate (PubChem CID 15527474) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 4-hex-5-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-hex-5-enylbenzoate
PubChem CID15527474
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8-11H,1,4-7H2,2H3
InChIKeyBHSKORVOHUYGOA-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[(E)-5-methoxypent-4-enyl]benzoate
CID 11085712
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
CID 134922745
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
CID 103923899
iodo 4-but-3-enylbenzoate
CID 163491431

Frequently Asked Questions

What is the IUPAC name of methyl 4-hex-5-enylbenzoate?
The IUPAC name of methyl 4-hex-5-enylbenzoate (CID 15527474) is methyl 4-hex-5-enylbenzoate.
What is the SMILES notation for methyl 4-hex-5-enylbenzoate?
The canonical SMILES for methyl 4-hex-5-enylbenzoate is C=CCCCCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-hex-5-enylbenzoate?
The InChIKey is BHSKORVOHUYGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h3,8-11H,1,4-7H2,2H3.
What are the key properties of methyl 4-hex-5-enylbenzoate?
methyl 4-hex-5-enylbenzoate has a molecular weight of 218.30 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hex-5-enylbenzoate is sourced from PubChem (CID 15527474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).