2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid

C14H24O4 — CID 142429288

IUPAC2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCOC(=O)C1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H24O4/c1-3-4-5-9-18-14(17)11-8-6-7-10(2)12(11)13(15)16/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyADJFOMGIASMHGZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid

2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 142429288) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID142429288
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCOC(=O)C1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H24O4/c1-3-4-5-9-18-14(17)11-8-6-7-10(2)12(11)13(15)16/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyADJFOMGIASMHGZ-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
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

2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141267405
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid (CID 142429288) is 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid is CCCCCOC(=O)C1CCCC(C)C1C(=O)O.
What is the InChIKey of 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is ADJFOMGIASMHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-4-5-9-18-14(17)11-8-6-7-10(2)12(11)13(15)16/h10-12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid?
2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 142429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).