3-but-3-enoxy-4-pentylbenzoic acid

C16H22O3 — CID 118480291

IUPAC3-but-3-enoxy-4-pentylbenzoic acid
SMILESC=CCCOc1cc(C(=O)O)ccc1CCCCC
InChIInChI=1S/C16H22O3/c1-3-5-7-8-13-9-10-14(16(17)18)12-15(13)19-11-6-4-2/h4,9-10,12H,2-3,5-8,11H2,1H3,(H,17,18)
InChIKeyLHHUGQRVAFHZCP-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.07
Rot. Bonds9

About 3-but-3-enoxy-4-pentylbenzoic acid

3-but-3-enoxy-4-pentylbenzoic acid (PubChem CID 118480291) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-but-3-enoxy-4-pentylbenzoic acid.

Molecular Properties

Compound Name3-but-3-enoxy-4-pentylbenzoic acid
PubChem CID118480291
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-but-3-enoxy-4-pentylbenzoic acid
SMILESC=CCCOc1cc(C(=O)O)ccc1CCCCC
InChIInChI=1S/C16H22O3/c1-3-5-7-8-13-9-10-14(16(17)18)12-15(13)19-11-6-4-2/h4,9-10,12H,2-3,5-8,11H2,1H3,(H,17,18)
InChIKeyLHHUGQRVAFHZCP-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
3,4-didodecylbenzoic acid
CID 71073316
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-pentoxyterephthalic acid
CID 86182031
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
2-octadecoxyterephthalic acid
CID 142668937
3-hydroxy-4-undecylbenzoic acid
CID 101311225
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-4-pentylbenzoic acid?
The IUPAC name of 3-but-3-enoxy-4-pentylbenzoic acid (CID 118480291) is 3-but-3-enoxy-4-pentylbenzoic acid.
What is the SMILES notation for 3-but-3-enoxy-4-pentylbenzoic acid?
The canonical SMILES for 3-but-3-enoxy-4-pentylbenzoic acid is C=CCCOc1cc(C(=O)O)ccc1CCCCC.
What is the InChIKey of 3-but-3-enoxy-4-pentylbenzoic acid?
The InChIKey is LHHUGQRVAFHZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-7-8-13-9-10-14(16(17)18)12-15(13)19-11-6-4-2/h4,9-10,12H,2-3,5-8,11H2,1H3,(H,17,18).
What are the key properties of 3-but-3-enoxy-4-pentylbenzoic acid?
3-but-3-enoxy-4-pentylbenzoic acid has a molecular weight of 262.35 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-4-pentylbenzoic acid is sourced from PubChem (CID 118480291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).