6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C18H30O4 — CID 69471766

IUPAC6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C18H30O4/c1-12(2)8-7-11-16(13(3)4)22-18(21)15-10-6-5-9-14(15)17(19)20/h5-6,12-16H,7-11H2,1-4H3,(H,19,20)
InChIKeyDIVFPEZHVHICIF-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.05
Rot. Bonds8

About 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69471766) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69471766
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C18H30O4/c1-12(2)8-7-11-16(13(3)4)22-18(21)15-10-6-5-9-14(15)17(19)20/h5-6,12-16H,7-11H2,1-4H3,(H,19,20)
InChIKeyDIVFPEZHVHICIF-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69471766) is 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C.
What is the InChIKey of 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DIVFPEZHVHICIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-12(2)8-7-11-16(13(3)4)22-18(21)15-10-6-5-9-14(15)17(19)20/h5-6,12-16H,7-11H2,1-4H3,(H,19,20).
What are the key properties of 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).