2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid

C8H10O4 — CID 154019700

IUPAC2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C=C(O)C=CC1
InChIInChI=1S/C8H10O4/c9-6-2-1-3-8(12,4-6)5-7(10)11/h1-2,4,9,12H,3,5H2,(H,10,11)
InChIKeyDHGZCLVHNUKLJZ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.59
Rot. Bonds2

About 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid

2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 154019700) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID154019700
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C=C(O)C=CC1
InChIInChI=1S/C8H10O4/c9-6-2-1-3-8(12,4-6)5-7(10)11/h1-2,4,9,12H,3,5H2,(H,10,11)
InChIKeyDHGZCLVHNUKLJZ-UHFFFAOYSA-N
XLogP0.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid (CID 154019700) is 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid is O=C(O)CC1(O)C=C(O)C=CC1.
What is the InChIKey of 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is DHGZCLVHNUKLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-6-2-1-3-8(12,4-6)5-7(10)11/h1-2,4,9,12H,3,5H2,(H,10,11).
What are the key properties of 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid?
2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 170.16 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxycyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 154019700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).