6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C17H24O8 — CID 165342306

IUPAC6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(COC(=O)CCC(=O)O)COC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H24O8/c1-17(2,9-24-14(20)8-7-13(18)19)10-25-16(23)12-6-4-3-5-11(12)15(21)22/h3-4,11-12H,5-10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeySGMGHMGSTOJPSB-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.63
Rot. Bonds9

About 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid

6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 165342306) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID165342306
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(COC(=O)CCC(=O)O)COC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H24O8/c1-17(2,9-24-14(20)8-7-13(18)19)10-25-16(23)12-6-4-3-5-11(12)15(21)22/h3-4,11-12H,5-10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeySGMGHMGSTOJPSB-UHFFFAOYSA-N
XLogP1.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907
Dimethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 304411
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 3019601
3-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 142459
Diethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 12358152
Dibutyl 4-cyclohexene-1,2-dicarboxylate, cis-
CID 92938979
6,6'-[(2,2-Dimethyl-1,3-propanediyl)bis(oxycarbonyl)]di(3-cyclohexene-1-carboxylic acid)
CID 20841611
6-(Acetoxymethyl)-3-methyl-3-cyclohexene-1-carboxylic acid
CID 4621669

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 165342306) is 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid is CC(C)(COC(=O)CCC(=O)O)COC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SGMGHMGSTOJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8/c1-17(2,9-24-14(20)8-7-13(18)19)10-25-16(23)12-6-4-3-5-11(12)15(21)22/h3-4,11-12H,5-10H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 165342306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).