3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid

C12H18O4 — CID 150580492

IUPAC3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)CC=CC(C)(C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-8(2)12(10(15)16)6-4-5-11(3,7-12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyINSMTUKCCKDQGA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.15
Rot. Bonds3

About 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid

3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 150580492) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID150580492
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)CC=CC(C)(C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-8(2)12(10(15)16)6-4-5-11(3,7-12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyINSMTUKCCKDQGA-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.15
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

3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150252255
1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150841991
1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151317562
1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 129375020
1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 174881668
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
4-methyl-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 79425643
(2R)-2-methyl-2-propan-2-yl-3H-furan
CID 156838781
2-methyl-N-(1-methylcyclopropyl)propanamide;1-propan-2-ylcyclopropane-1-carboxylic acid
CID 158194042
1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151941650
(1R,5R)-bicyclo[3.1.0]hex-2-ene-1,5-dicarboxylic acid
CID 131186543
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid (CID 150580492) is 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid is CC(C)C1(C(=O)O)CC=CC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is INSMTUKCCKDQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)12(10(15)16)6-4-5-11(3,7-12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid?
3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 150580492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).