1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid

C26H30O6 — CID 78182290

IUPAC1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)OCc2ccccc2)CC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H30O6/c1-24(21(27)28)16-25(2,22(29)31-14-19-10-6-4-7-11-19)18-26(3,17-24)23(30)32-15-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,27,28)
InChIKeyLANVUUUPFSDZDU-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.76
Rot. Bonds7

About 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid

1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 78182290) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID78182290
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)OCc2ccccc2)CC(C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H30O6/c1-24(21(27)28)16-25(2,22(29)31-14-19-10-6-4-7-11-19)18-26(3,17-24)23(30)32-15-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,27,28)
InChIKeyLANVUUUPFSDZDU-UHFFFAOYSA-N
XLogP4.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid (CID 78182290) is 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CC(C)(C(=O)OCc2ccccc2)CC(C)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is LANVUUUPFSDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-24(21(27)28)16-25(2,22(29)31-14-19-10-6-4-7-11-19)18-26(3,17-24)23(30)32-15-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,27,28).
What are the key properties of 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78182290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).