4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid

C21H32O10 — CID 174440098

IUPAC4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(OC(=O)C1(C(=O)OC(C(=O)O)C(C)CC)CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C21H32O10/c1-5-11(3)14(17(24)25)30-19(28)21(9-7-13(8-10-21)16(22)23)20(29)31-15(18(26)27)12(4)6-2/h11-15H,5-10H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYTTUGUBOTDKBQH-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.33
Rot. Bonds11

About 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid

4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 174440098) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid
PubChem CID174440098
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(OC(=O)C1(C(=O)OC(C(=O)O)C(C)CC)CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C21H32O10/c1-5-11(3)14(17(24)25)30-19(28)21(9-7-13(8-10-21)16(22)23)20(29)31-15(18(26)27)12(4)6-2/h11-15H,5-10H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYTTUGUBOTDKBQH-UHFFFAOYSA-N
XLogP2.33
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid (CID 174440098) is 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid is CCC(C)C(OC(=O)C1(C(=O)OC(C(=O)O)C(C)CC)CCC(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YTTUGUBOTDKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10/c1-5-11(3)14(17(24)25)30-19(28)21(9-7-13(8-10-21)16(22)23)20(29)31-15(18(26)27)12(4)6-2/h11-15H,5-10H2,1-4H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid?
4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(1-carboxy-2-methylbutoxy)carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).