2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid

C9H10F2O3 — CID 143237455

IUPAC2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid
SMILESCC1(F)CC=C(F)C=C1C(O)C(=O)O
InChIInChI=1S/C9H10F2O3/c1-9(11)3-2-5(10)4-6(9)7(12)8(13)14/h2,4,7,12H,3H2,1H3,(H,13,14)
InChIKeyVTSIPZFMQVEFMI-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.34
Rot. Bonds2

About 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid

2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid (PubChem CID 143237455) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid
PubChem CID143237455
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Name2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid
SMILESCC1(F)CC=C(F)C=C1C(O)C(=O)O
InChIInChI=1S/C9H10F2O3/c1-9(11)3-2-5(10)4-6(9)7(12)8(13)14/h2,4,7,12H,3H2,1H3,(H,13,14)
InChIKeyVTSIPZFMQVEFMI-UHFFFAOYSA-N
XLogP1.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5,5-Difluorocyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid
CID 67423445
[Carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium
CID 163699935
2-(3,5-Difluorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetic acid
CID 166850727
2-(4-Fluorocyclohex-3-en-1-yl)-2-hydroxyacetic acid
CID 163699936
2-Hydroxy-2-(6-methylidenecyclohexa-1,3-dien-1-yl)acetic acid
CID 53672291
2-Cyclohexa-1,3-dien-1-yl-2-hydroxyacetic acid
CID 54541683
2-[5,6-Di(ethylidene)cyclohexa-1,3-dien-1-yl]-2-hydroxyacetic acid
CID 57158187
(2R)-2-cyclohexa-1,3-dien-1-yl-2-hydroxyacetic acid
CID 149483108
2-Cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid
CID 163572370
Methyl 2-cyclohexa-1,3-dien-1-yl-2-hydroxyacetate
CID 164082286
5-Ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 172736725
(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 102213000

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid (CID 143237455) is 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid is CC1(F)CC=C(F)C=C1C(O)C(=O)O.
What is the InChIKey of 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid?
The InChIKey is VTSIPZFMQVEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-9(11)3-2-5(10)4-6(9)7(12)8(13)14/h2,4,7,12H,3H2,1H3,(H,13,14).
What are the key properties of 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid?
2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid has a molecular weight of 204.17 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 143237455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).