1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid

C12H22O3 — CID 65401094

IUPAC1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
SMILESCCOCCCC1(C(=O)O)CCC(C)C1
InChIInChI=1S/C12H22O3/c1-3-15-8-4-6-12(11(13)14)7-5-10(2)9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyKSBFUHLMSRANLD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.69
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid

1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid (PubChem CID 65401094) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
PubChem CID65401094
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
SMILESCCOCCCC1(C(=O)O)CCC(C)C1
InChIInChI=1S/C12H22O3/c1-3-15-8-4-6-12(11(13)14)7-5-10(2)9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyKSBFUHLMSRANLD-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid (CID 65401094) is 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid is CCOCCCC1(C(=O)O)CCC(C)C1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is KSBFUHLMSRANLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-15-8-4-6-12(11(13)14)7-5-10(2)9-12/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid?
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65401094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).