4-pentoxycyclohexane-1-carboxylic acid

C12H22O3 — CID 15491616

IUPAC4-pentoxycyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyGOANVKCSYKXGPD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.84
Rot. Bonds6

About 4-pentoxycyclohexane-1-carboxylic acid

4-pentoxycyclohexane-1-carboxylic acid (PubChem CID 15491616) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-pentoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-pentoxycyclohexane-1-carboxylic acid
PubChem CID15491616
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-pentoxycyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyGOANVKCSYKXGPD-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxycyclohexanecarboxylic acid
CID 151138
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
Rac-(1r,4r)-4-methoxycyclohexane-1-carboxylic acid
CID 736153
Methyl 4-hydroxycyclohexanecarboxylate
CID 87117
Methyl 2-(4-hydroxycyclohexyl)acetate
CID 12698499
Tert-butyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
CID 14434501
1-Oxaspiro(4.5)decane-8-carboxylic acid
CID 66583266
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
4OcHCaAtFcH
CID 21351024
4OcHCaA2cH
CID 21351039
4OcHCaAFcH
CID 21351041
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245

Frequently Asked Questions

What is the IUPAC name of 4-pentoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-pentoxycyclohexane-1-carboxylic acid (CID 15491616) is 4-pentoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-pentoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-pentoxycyclohexane-1-carboxylic acid is CCCCCOC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-pentoxycyclohexane-1-carboxylic acid?
The InChIKey is GOANVKCSYKXGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-pentoxycyclohexane-1-carboxylic acid?
4-pentoxycyclohexane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 15491616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).