octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C17H24O4 — CID 10108392

IUPACoctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-12-21-17(20)11-9-14-8-10-15(18)16(19)13-14/h8-11,13,18-19H,2-7,12H2,1H3/b11-9+
InChIKeyRXIINIWPQBLXAP-PKNBQFBNSA-N
MW292.38 g/mol
LogP4.01
Rot. Bonds9

About octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 10108392) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID10108392
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameoctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-12-21-17(20)11-9-14-8-10-15(18)16(19)13-14/h8-11,13,18-19H,2-7,12H2,1H3/b11-9+
InChIKeyRXIINIWPQBLXAP-PKNBQFBNSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 10108392) is octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is RXIINIWPQBLXAP-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-4-5-6-7-12-21-17(20)11-9-14-8-10-15(18)16(19)13-14/h8-11,13,18-19H,2-7,12H2,1H3/b11-9+.
What are the key properties of octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10108392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).