2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

C18H32O4 — CID 69473641

IUPAC2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H32O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20)
InChIKeyVTBYBJFEUZSXJN-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.56
Rot. Bonds9

About 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 69473641) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID69473641
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H32O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20)
InChIKeyVTBYBJFEUZSXJN-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.56
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

6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471127
2-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262655
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262883
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-(2,3,3-trimethylbutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262826
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 69473641) is 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCC(C)(CC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is VTBYBJFEUZSXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).