(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

C10H14O4 — CID 7071592

IUPAC(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+,8-/m0/s1
InChIKeyZSVDBGWHEBFPNB-RNJXMRFFSA-N
MW198.22 g/mol
LogP1.37
Rot. Bonds2

About (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 7071592) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID7071592
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+,8-/m0/s1
InChIKeyZSVDBGWHEBFPNB-RNJXMRFFSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 11880056
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 782180
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 686718
4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 15200898
[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
CID 163439772
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 7071592) is (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is ZSVDBGWHEBFPNB-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7+,8-/m0/s1.
What are the key properties of (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 7071592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).