3-(2-undecoxyphenyl)prop-2-enoic acid

C20H30O3 — CID 139730297

IUPAC3-(2-undecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-17-23-19-14-11-10-13-18(19)15-16-20(21)22/h10-11,13-16H,2-9,12,17H2,1H3,(H,21,22)
InChIKeyNXKJLPIUSWDZQV-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.69
Rot. Bonds13

About 3-(2-undecoxyphenyl)prop-2-enoic acid

3-(2-undecoxyphenyl)prop-2-enoic acid (PubChem CID 139730297) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(2-undecoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-undecoxyphenyl)prop-2-enoic acid
PubChem CID139730297
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-(2-undecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-17-23-19-14-11-10-13-18(19)15-16-20(21)22/h10-11,13-16H,2-9,12,17H2,1H3,(H,21,22)
InChIKeyNXKJLPIUSWDZQV-UHFFFAOYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-undecoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102730
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
CID 12636969
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887

Frequently Asked Questions

What is the IUPAC name of 3-(2-undecoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-undecoxyphenyl)prop-2-enoic acid (CID 139730297) is 3-(2-undecoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-undecoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-undecoxyphenyl)prop-2-enoic acid is CCCCCCCCCCCOc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-(2-undecoxyphenyl)prop-2-enoic acid?
The InChIKey is NXKJLPIUSWDZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-17-23-19-14-11-10-13-18(19)15-16-20(21)22/h10-11,13-16H,2-9,12,17H2,1H3,(H,21,22).
What are the key properties of 3-(2-undecoxyphenyl)prop-2-enoic acid?
3-(2-undecoxyphenyl)prop-2-enoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-undecoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139730297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).