(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid

C13H13ClO8 — CID 141348446

IUPAC(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)OC1(O)C=C(/C=C/C(=O)O)C=C(Cl)C1(O)OC(C)=O
InChIInChI=1S/C13H13ClO8/c1-7(15)21-12(19)6-9(3-4-11(17)18)5-10(14)13(12,20)22-8(2)16/h3-6,19-20H,1-2H3,(H,17,18)/b4-3+
InChIKeyBNGGTEAEYOZUTE-ONEGZZNKSA-N
MW332.69 g/mol
LogP0.19
Rot. Bonds4

About (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid

(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 141348446) has the molecular formula C13H13ClO8 and a molecular weight of 332.69 g/mol. Its IUPAC name is (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID141348446
Molecular FormulaC13H13ClO8
Molecular Weight332.69 g/mol
Exact Mass332.03
IUPAC Name(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)OC1(O)C=C(/C=C/C(=O)O)C=C(Cl)C1(O)OC(C)=O
InChIInChI=1S/C13H13ClO8/c1-7(15)21-12(19)6-9(3-4-11(17)18)5-10(14)13(12,20)22-8(2)16/h3-6,19-20H,1-2H3,(H,17,18)/b4-3+
InChIKeyBNGGTEAEYOZUTE-ONEGZZNKSA-N
XLogP0.19
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 141348446) is (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is CC(=O)OC1(O)C=C(/C=C/C(=O)O)C=C(Cl)C1(O)OC(C)=O.
What is the InChIKey of (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is BNGGTEAEYOZUTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13ClO8/c1-7(15)21-12(19)6-9(3-4-11(17)18)5-10(14)13(12,20)22-8(2)16/h3-6,19-20H,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 332.69 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 141348446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).