2,5-dimethylcyclohexane-1,4-dicarboxylate

C10H14O4-2 — CID 21247464

IUPAC2,5-dimethylcyclohexane-1,4-dicarboxylate
SMILESCC1CC(C(=O)[O-])C(C)CC1C(=O)[O-]
InChIInChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2
InChIKeyPFRKBPIIZRLSOS-UHFFFAOYSA-L
MW198.22 g/mol
LogP-1.22
Rot. Bonds2

About 2,5-dimethylcyclohexane-1,4-dicarboxylate

2,5-dimethylcyclohexane-1,4-dicarboxylate (PubChem CID 21247464) has the molecular formula C10H14O4-2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,5-dimethylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name2,5-dimethylcyclohexane-1,4-dicarboxylate
PubChem CID21247464
Molecular FormulaC10H14O4-2
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,5-dimethylcyclohexane-1,4-dicarboxylate
SMILESCC1CC(C(=O)[O-])C(C)CC1C(=O)[O-]
InChIInChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2
InChIKeyPFRKBPIIZRLSOS-UHFFFAOYSA-L
XLogP-1.22
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
cadmium(2+);bis(2-methylcyclohexane-1-carboxylate)
CID 22603924
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
CID 67083304
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
4,4,5-trimethylcyclopentane-1,3-dicarboxylate
CID 4289067
1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
CID 144530795
2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylate
CID 18434341
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 22006008
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohexane-1,4-dicarboxylate?
The IUPAC name of 2,5-dimethylcyclohexane-1,4-dicarboxylate (CID 21247464) is 2,5-dimethylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 2,5-dimethylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for 2,5-dimethylcyclohexane-1,4-dicarboxylate is CC1CC(C(=O)[O-])C(C)CC1C(=O)[O-].
What is the InChIKey of 2,5-dimethylcyclohexane-1,4-dicarboxylate?
The InChIKey is PFRKBPIIZRLSOS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2.
What are the key properties of 2,5-dimethylcyclohexane-1,4-dicarboxylate?
2,5-dimethylcyclohexane-1,4-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of -1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 21247464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).