1-butyl-2-ethoxycycloundecane-1-carboxylic acid

C18H34O3 — CID 58781609

IUPAC1-butyl-2-ethoxycycloundecane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCCCCCCCC1OCC
InChIInChI=1S/C18H34O3/c1-3-5-14-18(17(19)20)15-12-10-8-6-7-9-11-13-16(18)21-4-2/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyMTBJXVIHFQELCG-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.18
Rot. Bonds6

About 1-butyl-2-ethoxycycloundecane-1-carboxylic acid

1-butyl-2-ethoxycycloundecane-1-carboxylic acid (PubChem CID 58781609) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-butyl-2-ethoxycycloundecane-1-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-ethoxycycloundecane-1-carboxylic acid
PubChem CID58781609
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name1-butyl-2-ethoxycycloundecane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCCCCCCCC1OCC
InChIInChI=1S/C18H34O3/c1-3-5-14-18(17(19)20)15-12-10-8-6-7-9-11-13-16(18)21-4-2/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyMTBJXVIHFQELCG-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine
CID 70171586
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
2-methylpropyl 1-butyl-2-propoxycyclopentane-1-carboxylate
CID 141100879
1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
CID 90985813
1-propylcyclohexane-1,2-dicarboxylic acid
CID 18175920
2-methylpropyl 2-ethoxy-1-(2-methylpropyl)cyclopentane-1-carboxylate
CID 141100873
ethyl 1-hexyl-2-methoxycyclopentane-1-carboxylate
CID 141101003
(2S)-2-ethoxy-1,1-dimethylcyclohexane
CID 101096766
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
[2,2-bis(dibutylamino)cyclohexyl] hydrogen carbonate;dihydrochloride
CID 140974005
methyl 1-cyclohexyl-2-ethoxycyclopentane-1-carboxylate
CID 141100977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethoxycycloundecane-1-carboxylic acid?
The IUPAC name of 1-butyl-2-ethoxycycloundecane-1-carboxylic acid (CID 58781609) is 1-butyl-2-ethoxycycloundecane-1-carboxylic acid.
What is the SMILES notation for 1-butyl-2-ethoxycycloundecane-1-carboxylic acid?
The canonical SMILES for 1-butyl-2-ethoxycycloundecane-1-carboxylic acid is CCCCC1(C(=O)O)CCCCCCCCCC1OCC.
What is the InChIKey of 1-butyl-2-ethoxycycloundecane-1-carboxylic acid?
The InChIKey is MTBJXVIHFQELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-5-14-18(17(19)20)15-12-10-8-6-7-9-11-13-16(18)21-4-2/h16H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 1-butyl-2-ethoxycycloundecane-1-carboxylic acid?
1-butyl-2-ethoxycycloundecane-1-carboxylic acid has a molecular weight of 298.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethoxycycloundecane-1-carboxylic acid is sourced from PubChem (CID 58781609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).