(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid

C9H10O6 — CID 142701690

IUPAC(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(O)(O)C(O)(O)C=C1
InChIInChI=1S/C9H10O6/c10-7(11)2-1-6-3-4-8(12,13)9(14,15)5-6/h1-5,12-15H,(H,10,11)/b2-1+
InChIKeyNVXKFMJLCGOOFT-OWOJBTEDSA-N
MW214.17 g/mol
LogP-1.51
Rot. Bonds2

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

(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 142701690) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID142701690
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(O)(O)C(O)(O)C=C1
InChIInChI=1S/C9H10O6/c10-7(11)2-1-6-3-4-8(12,13)9(14,15)5-6/h1-5,12-15H,(H,10,11)/b2-1+
InChIKeyNVXKFMJLCGOOFT-OWOJBTEDSA-N
XLogP-1.51
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 151417601
3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142791124
(E)-3-(3,4-diacetyloxy-5-chloro-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 141348446
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174601485
3-(furan-2-yl)prop-2-enoic acid
CID 159116571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 142701690) is (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is O=C(O)/C=C/C1=CC(O)(O)C(O)(O)C=C1.
What is the InChIKey of (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is NVXKFMJLCGOOFT-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10O6/c10-7(11)2-1-6-3-4-8(12,13)9(14,15)5-6/h1-5,12-15H,(H,10,11)/b2-1+.
What are the key properties of (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 214.17 g/mol, XLogP of -1.51, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 142701690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).