4-(5-methylhex-1-enoxycarbonyl)benzoic acid

C15H18O4 — CID 139900256

IUPAC4-(5-methylhex-1-enoxycarbonyl)benzoic acid
SMILESCC(C)CCC=COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-11(2)5-3-4-10-19-15(18)13-8-6-12(7-9-13)14(16)17/h4,6-11H,3,5H2,1-2H3,(H,16,17)
InChIKeyTUAUGXHBCXIEJA-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.49
Rot. Bonds6

About 4-(5-methylhex-1-enoxycarbonyl)benzoic acid

4-(5-methylhex-1-enoxycarbonyl)benzoic acid (PubChem CID 139900256) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(5-methylhex-1-enoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(5-methylhex-1-enoxycarbonyl)benzoic acid
PubChem CID139900256
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-(5-methylhex-1-enoxycarbonyl)benzoic acid
SMILESCC(C)CCC=COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-11(2)5-3-4-10-19-15(18)13-8-6-12(7-9-13)14(16)17/h4,6-11H,3,5H2,1-2H3,(H,16,17)
InChIKeyTUAUGXHBCXIEJA-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
CID 125468772
undeca-1,9-dienyl 4-methoxybenzoate
CID 54553843
[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate
CID 144530832
3,5,5-trimethylhex-1-enyl benzoate
CID 151994921
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylhex-1-enoxycarbonyl)benzoic acid?
The IUPAC name of 4-(5-methylhex-1-enoxycarbonyl)benzoic acid (CID 139900256) is 4-(5-methylhex-1-enoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(5-methylhex-1-enoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(5-methylhex-1-enoxycarbonyl)benzoic acid is CC(C)CCC=COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methylhex-1-enoxycarbonyl)benzoic acid?
The InChIKey is TUAUGXHBCXIEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(2)5-3-4-10-19-15(18)13-8-6-12(7-9-13)14(16)17/h4,6-11H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-methylhex-1-enoxycarbonyl)benzoic acid?
4-(5-methylhex-1-enoxycarbonyl)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhex-1-enoxycarbonyl)benzoic acid is sourced from PubChem (CID 139900256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).