methyl 4-(6-hydroxyhex-1-enyl)benzoate

C14H18O3 — CID 67163381

IUPACmethyl 4-(6-hydroxyhex-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCCCCO)cc1
InChIInChI=1S/C14H18O3/c1-17-14(16)13-9-7-12(8-10-13)6-4-2-3-5-11-15/h4,6-10,15H,2-3,5,11H2,1H3
InChIKeyXMLRRQCOJNRKCE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.65
Rot. Bonds6

About methyl 4-(6-hydroxyhex-1-enyl)benzoate

methyl 4-(6-hydroxyhex-1-enyl)benzoate (PubChem CID 67163381) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 4-(6-hydroxyhex-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-hydroxyhex-1-enyl)benzoate
PubChem CID67163381
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-(6-hydroxyhex-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCCCCO)cc1
InChIInChI=1S/C14H18O3/c1-17-14(16)13-9-7-12(8-10-13)6-4-2-3-5-11-15/h4,6-10,15H,2-3,5,11H2,1H3
InChIKeyXMLRRQCOJNRKCE-UHFFFAOYSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-5-bromopent-1-enyl]benzoate
CID 21108951
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
(E)-6-(4-methylphenyl)hex-5-en-1-ol
CID 14739740
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6454745
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-hydroxyhex-1-enyl)benzoate?
The IUPAC name of methyl 4-(6-hydroxyhex-1-enyl)benzoate (CID 67163381) is methyl 4-(6-hydroxyhex-1-enyl)benzoate.
What is the SMILES notation for methyl 4-(6-hydroxyhex-1-enyl)benzoate?
The canonical SMILES for methyl 4-(6-hydroxyhex-1-enyl)benzoate is COC(=O)c1ccc(C=CCCCCO)cc1.
What is the InChIKey of methyl 4-(6-hydroxyhex-1-enyl)benzoate?
The InChIKey is XMLRRQCOJNRKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-17-14(16)13-9-7-12(8-10-13)6-4-2-3-5-11-15/h4,6-10,15H,2-3,5,11H2,1H3.
What are the key properties of methyl 4-(6-hydroxyhex-1-enyl)benzoate?
methyl 4-(6-hydroxyhex-1-enyl)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-hydroxyhex-1-enyl)benzoate is sourced from PubChem (CID 67163381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).