3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid

C14H22O4 — CID 175560563

IUPAC3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid
SMILESCC(C)C1(C(C)C)CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C14H22O4/c1-8(2)14(9(3)4)7-5-6-10(12(15)16)11(14)13(17)18/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyWXBKBOJZBNWKDC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.93
Rot. Bonds4

About 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid

3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid (PubChem CID 175560563) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid
PubChem CID175560563
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid
SMILESCC(C)C1(C(C)C)CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C14H22O4/c1-8(2)14(9(3)4)7-5-6-10(12(15)16)11(14)13(17)18/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyWXBKBOJZBNWKDC-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dibutylcyclohexene-1,2-dicarboxylic acid
CID 168756725
2-(2-methylpropanoyl)cyclopentene-1-carboxylic acid
CID 23588087
cyclohexene-1,2-dicarboxylic acid
CID 6958
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
carbonic acid;cyclohexane;bis(2-methylpropane)
CID 70485345
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817
2-hydroxycyclohexene-1-carboxylic acid
CID 54725084
1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid
CID 84787507
2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
CID 174748653
2-bromocyclooctene-1-carboxylic acid
CID 75300342
2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid
CID 67446312
8-methyl-8-propan-2-yl-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 170601628

Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid (CID 175560563) is 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid is CC(C)C1(C(C)C)CCCC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The InChIKey is WXBKBOJZBNWKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)14(9(3)4)7-5-6-10(12(15)16)11(14)13(17)18/h8-9H,5-7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid?
3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 175560563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).