3-(2,3-dihexoxyphenyl)prop-2-enoic acid

C21H32O4 — CID 151218954

IUPAC3-(2,3-dihexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cccc(C=CC(=O)O)c1OCCCCCC
InChIInChI=1S/C21H32O4/c1-3-5-7-9-16-24-19-13-11-12-18(14-15-20(22)23)21(19)25-17-10-8-6-4-2/h11-15H,3-10,16-17H2,1-2H3,(H,22,23)
InChIKeyNLWBBQUIMMUNJU-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.70
Rot. Bonds14

About 3-(2,3-dihexoxyphenyl)prop-2-enoic acid

3-(2,3-dihexoxyphenyl)prop-2-enoic acid (PubChem CID 151218954) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-(2,3-dihexoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dihexoxyphenyl)prop-2-enoic acid
PubChem CID151218954
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-(2,3-dihexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cccc(C=CC(=O)O)c1OCCCCCC
InChIInChI=1S/C21H32O4/c1-3-5-7-9-16-24-19-13-11-12-18(14-15-20(22)23)21(19)25-17-10-8-6-4-2/h11-15H,3-10,16-17H2,1-2H3,(H,22,23)
InChIKeyNLWBBQUIMMUNJU-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
CID 54515569
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
(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
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihexoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-dihexoxyphenyl)prop-2-enoic acid (CID 151218954) is 3-(2,3-dihexoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-dihexoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-dihexoxyphenyl)prop-2-enoic acid is CCCCCCOc1cccc(C=CC(=O)O)c1OCCCCCC.
What is the InChIKey of 3-(2,3-dihexoxyphenyl)prop-2-enoic acid?
The InChIKey is NLWBBQUIMMUNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-7-9-16-24-19-13-11-12-18(14-15-20(22)23)21(19)25-17-10-8-6-4-2/h11-15H,3-10,16-17H2,1-2H3,(H,22,23).
What are the key properties of 3-(2,3-dihexoxyphenyl)prop-2-enoic acid?
3-(2,3-dihexoxyphenyl)prop-2-enoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihexoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 151218954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).