3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

C19H34O4 — CID 141262692

IUPAC3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C19H34O4/c1-14(2)9-6-4-5-7-10-15(3)23-19(22)17-12-8-11-16(13-17)18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21)
InChIKeyNHXZBVQHLHJOFJ-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds10

About 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262692) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262692
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C19H34O4/c1-14(2)9-6-4-5-7-10-15(3)23-19(22)17-12-8-11-16(13-17)18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21)
InChIKeyNHXZBVQHLHJOFJ-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661

Frequently Asked Questions

What is the IUPAC name of 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262692) is 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCC(C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is NHXZBVQHLHJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-14(2)9-6-4-5-7-10-15(3)23-19(22)17-12-8-11-16(13-17)18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).