2-hexoxycarbonylcyclohexane-1-carboxylic acid

C14H24O4 — CID 66983530

IUPAC2-hexoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H24O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyAYOZZEAZAIFSLY-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.00
Rot. Bonds7

About 2-hexoxycarbonylcyclohexane-1-carboxylic acid

2-hexoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 66983530) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-hexoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-hexoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID66983530
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-hexoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H24O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyAYOZZEAZAIFSLY-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.00
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-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
CID 155635723
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559

Frequently Asked Questions

What is the IUPAC name of 2-hexoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-hexoxycarbonylcyclohexane-1-carboxylic acid (CID 66983530) is 2-hexoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-hexoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-hexoxycarbonylcyclohexane-1-carboxylic acid is CCCCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-hexoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is AYOZZEAZAIFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h11-12H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-hexoxycarbonylcyclohexane-1-carboxylic acid?
2-hexoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66983530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).