(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid

C18H26O4 — CID 142769412

IUPAC(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
SMILESCCCC(O)CC(O)CCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C18H26O4/c1-2-6-16(19)13-17(20)10-5-9-14-7-3-4-8-15(14)11-12-18(21)22/h3-4,7-8,11-12,16-17,19-20H,2,5-6,9-10,13H2,1H3,(H,21,22)/b12-11+
InChIKeyBUPQWUGJOJLBNK-VAWYXSNFSA-N
MW306.40 g/mol
LogP3.02
Rot. Bonds10

About (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid

(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid (PubChem CID 142769412) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
PubChem CID142769412
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
SMILESCCCC(O)CC(O)CCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C18H26O4/c1-2-6-16(19)13-17(20)10-5-9-14-7-3-4-8-15(14)11-12-18(21)22/h3-4,7-8,11-12,16-17,19-20H,2,5-6,9-10,13H2,1H3,(H,21,22)/b12-11+
InChIKeyBUPQWUGJOJLBNK-VAWYXSNFSA-N
XLogP3.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
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CID 54457299

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid (CID 142769412) is (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid is CCCC(O)CC(O)CCCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid?
The InChIKey is BUPQWUGJOJLBNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-6-16(19)13-17(20)10-5-9-14-7-3-4-8-15(14)11-12-18(21)22/h3-4,7-8,11-12,16-17,19-20H,2,5-6,9-10,13H2,1H3,(H,21,22)/b12-11+.
What are the key properties of (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 142769412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).