4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid

C15H26O7 — CID 18668452

IUPAC4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
SMILESCCC(CC)OC1C(OC)C(C(=O)O)CC(C(=O)O)C1OC
InChIInChI=1S/C15H26O7/c1-5-8(6-2)22-13-11(20-3)9(14(16)17)7-10(15(18)19)12(13)21-4/h8-13H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyYRDJDCYKPNXMTD-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.40
Rot. Bonds8

About 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid

4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid (PubChem CID 18668452) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
PubChem CID18668452
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
SMILESCCC(CC)OC1C(OC)C(C(=O)O)CC(C(=O)O)C1OC
InChIInChI=1S/C15H26O7/c1-5-8(6-2)22-13-11(20-3)9(14(16)17)7-10(15(18)19)12(13)21-4/h8-13H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyYRDJDCYKPNXMTD-UHFFFAOYSA-N
XLogP1.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid (CID 18668452) is 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid is CCC(CC)OC1C(OC)C(C(=O)O)CC(C(=O)O)C1OC.
What is the InChIKey of 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The InChIKey is YRDJDCYKPNXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-5-8(6-2)22-13-11(20-3)9(14(16)17)7-10(15(18)19)12(13)21-4/h8-13H,5-7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 18668452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).