2-but-3-enoxy-4-octoxybenzoic acid

C19H28O4 — CID 19426217

IUPAC2-but-3-enoxy-4-octoxybenzoic acid
SMILESC=CCCOc1cc(OCCCCCCCC)ccc1C(=O)O
InChIInChI=1S/C19H28O4/c1-3-5-7-8-9-10-14-22-16-11-12-17(19(20)21)18(15-16)23-13-6-4-2/h4,11-12,15H,2-3,5-10,13-14H2,1H3,(H,20,21)
InChIKeyHYYVKHSBVIBREI-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.08
Rot. Bonds13

About 2-but-3-enoxy-4-octoxybenzoic acid

2-but-3-enoxy-4-octoxybenzoic acid (PubChem CID 19426217) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-but-3-enoxy-4-octoxybenzoic acid.

Molecular Properties

Compound Name2-but-3-enoxy-4-octoxybenzoic acid
PubChem CID19426217
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-but-3-enoxy-4-octoxybenzoic acid
SMILESC=CCCOc1cc(OCCCCCCCC)ccc1C(=O)O
InChIInChI=1S/C19H28O4/c1-3-5-7-8-9-10-14-22-16-11-12-17(19(20)21)18(15-16)23-13-6-4-2/h4,11-12,15H,2-3,5-10,13-14H2,1H3,(H,20,21)
InChIKeyHYYVKHSBVIBREI-UHFFFAOYSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 141156533
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CID 168826367
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2-pentoxyterephthalic acid
CID 86182031
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4-decoxy-2-isocyanatooxybenzoic acid
CID 174445974
2-isocyanatooxy-4-octoxybenzoic acid
CID 87509344
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
4-amino-2-nonoxybenzoic acid
CID 106954713
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-4-octoxybenzoic acid?
The IUPAC name of 2-but-3-enoxy-4-octoxybenzoic acid (CID 19426217) is 2-but-3-enoxy-4-octoxybenzoic acid.
What is the SMILES notation for 2-but-3-enoxy-4-octoxybenzoic acid?
The canonical SMILES for 2-but-3-enoxy-4-octoxybenzoic acid is C=CCCOc1cc(OCCCCCCCC)ccc1C(=O)O.
What is the InChIKey of 2-but-3-enoxy-4-octoxybenzoic acid?
The InChIKey is HYYVKHSBVIBREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-5-7-8-9-10-14-22-16-11-12-17(19(20)21)18(15-16)23-13-6-4-2/h4,11-12,15H,2-3,5-10,13-14H2,1H3,(H,20,21).
What are the key properties of 2-but-3-enoxy-4-octoxybenzoic acid?
2-but-3-enoxy-4-octoxybenzoic acid has a molecular weight of 320.43 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-4-octoxybenzoic acid is sourced from PubChem (CID 19426217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).