3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid

C27H44O5 — CID 54188307

IUPAC3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCCCCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CCCC)c1OC(C)CCCC
InChIInChI=1S/C27H44O5/c1-7-10-13-20(4)30-24-18-23(16-17-26(28)29)19-25(31-21(5)14-11-8-2)27(24)32-22(6)15-12-9-3/h16-22H,7-15H2,1-6H3,(H,28,29)
InChIKeyPGRUZDCMVNNYHP-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.66
Rot. Bonds17

About 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid

3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid (PubChem CID 54188307) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
PubChem CID54188307
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCCCCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CCCC)c1OC(C)CCCC
InChIInChI=1S/C27H44O5/c1-7-10-13-20(4)30-24-18-23(16-17-26(28)29)19-25(31-21(5)14-11-8-2)27(24)32-22(6)15-12-9-3/h16-22H,7-15H2,1-6H3,(H,28,29)
InChIKeyPGRUZDCMVNNYHP-UHFFFAOYSA-N
XLogP7.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,4,5-tri(hexan-2-yloxy)phenyl]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-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
CID 107890412

Frequently Asked Questions

What is the IUPAC name of 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid (CID 54188307) is 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid is CCCCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CCCC)c1OC(C)CCCC.
What is the InChIKey of 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is PGRUZDCMVNNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-7-10-13-20(4)30-24-18-23(16-17-26(28)29)19-25(31-21(5)14-11-8-2)27(24)32-22(6)15-12-9-3/h16-22H,7-15H2,1-6H3,(H,28,29).
What are the key properties of 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid?
3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 448.64 g/mol, XLogP of 7.66, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54188307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).