6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate

C23H31O8- — CID 139598102

IUPAC6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate
SMILESCC(C)(COC(=O)C1(C)CC=CCC1C(=O)[O-])COC(=O)C1(C)CC=CCC1C(=O)O
InChIInChI=1S/C23H32O8/c1-21(2,13-30-19(28)22(3)11-7-5-9-15(22)17(24)25)14-31-20(29)23(4)12-8-6-10-16(23)18(26)27/h5-8,15-16H,9-14H2,1-4H3,(H,24,25)(H,26,27)/p-1
InChIKeyYWOLXMWBDWZDGN-UHFFFAOYSA-M
MW435.49 g/mol
LogP1.88
Rot. Bonds8

About 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate

6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 139598102) has the molecular formula C23H31O8- and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID139598102
Molecular FormulaC23H31O8-
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate
SMILESCC(C)(COC(=O)C1(C)CC=CCC1C(=O)[O-])COC(=O)C1(C)CC=CCC1C(=O)O
InChIInChI=1S/C23H32O8/c1-21(2,13-30-19(28)22(3)11-7-5-9-15(22)17(24)25)14-31-20(29)23(4)12-8-6-10-16(23)18(26)27/h5-8,15-16H,9-14H2,1-4H3,(H,24,25)(H,26,27)/p-1
InChIKeyYWOLXMWBDWZDGN-UHFFFAOYSA-M
XLogP1.88
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate (CID 139598102) is 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate is CC(C)(COC(=O)C1(C)CC=CCC1C(=O)[O-])COC(=O)C1(C)CC=CCC1C(=O)O.
What is the InChIKey of 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is YWOLXMWBDWZDGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O8/c1-21(2,13-30-19(28)22(3)11-7-5-9-15(22)17(24)25)14-31-20(29)23(4)12-8-6-10-16(23)18(26)27/h5-8,15-16H,9-14H2,1-4H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate?
6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139598102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).