(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C13H18O4 — CID 20836331

IUPAC(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCCCOC1(O)C=CC=CC1/C=C/C(=O)O
InChIInChI=1S/C13H18O4/c1-2-3-10-17-13(16)9-5-4-6-11(13)7-8-12(14)15/h4-9,11,16H,2-3,10H2,1H3,(H,14,15)/b8-7+
InChIKeyVNTBTJVSUCNHAP-BQYQJAHWSA-N
MW238.28 g/mol
LogP1.87
Rot. Bonds6

About (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 20836331) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID20836331
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCCCOC1(O)C=CC=CC1/C=C/C(=O)O
InChIInChI=1S/C13H18O4/c1-2-3-10-17-13(16)9-5-4-6-11(13)7-8-12(14)15/h4-9,11,16H,2-3,10H2,1H3,(H,14,15)/b8-7+
InChIKeyVNTBTJVSUCNHAP-BQYQJAHWSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 20836331) is (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is CCCCOC1(O)C=CC=CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is VNTBTJVSUCNHAP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-10-17-13(16)9-5-4-6-11(13)7-8-12(14)15/h4-9,11,16H,2-3,10H2,1H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-butoxy-6-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 20836331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).