2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid

C21H32O4 — CID 139651291

IUPAC2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOC(=Cc1ccc(OCCCCCC)cc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-7-9-15-24-19-13-11-18(12-14-19)17-20(21(22)23)25-16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,22,23)
InChIKeyCMVLIXMEUKXPNI-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.67
Rot. Bonds14

About 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid

2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid (PubChem CID 139651291) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
PubChem CID139651291
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOC(=Cc1ccc(OCCCCCC)cc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-5-7-9-15-24-19-13-11-18(12-14-19)17-20(21(22)23)25-16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,22,23)
InChIKeyCMVLIXMEUKXPNI-UHFFFAOYSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
4-icosoxybenzaldehyde
CID 23127488
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202
ethanol;4-octadecoxybenzaldehyde
CID 158692714
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid (CID 139651291) is 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid is CCCCCCOC(=Cc1ccc(OCCCCCC)cc1)C(=O)O.
What is the InChIKey of 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid?
The InChIKey is CMVLIXMEUKXPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-7-9-15-24-19-13-11-18(12-14-19)17-20(21(22)23)25-16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,22,23).
What are the key properties of 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid?
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).