4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid

C18H30O5 — CID 90353740

IUPAC4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CCC1(C)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C18H30O5/c1-12-9-15(16(20)21)7-8-18(12,2)17(22)23-11-14-5-3-13(10-19)4-6-14/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeySBYACTQAWQGLRG-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.86
Rot. Bonds5

About 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid

4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90353740) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID90353740
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CCC1(C)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C18H30O5/c1-12-9-15(16(20)21)7-8-18(12,2)17(22)23-11-14-5-3-13(10-19)4-6-14/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeySBYACTQAWQGLRG-UHFFFAOYSA-N
XLogP2.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid (CID 90353740) is 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid is CC1CC(C(=O)O)CCC1(C)C(=O)OCC1CCC(CO)CC1.
What is the InChIKey of 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is SBYACTQAWQGLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-12-9-15(16(20)21)7-8-18(12,2)17(22)23-11-14-5-3-13(10-19)4-6-14/h12-15,19H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid?
4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 326.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90353740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).