2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid

C12H20O4 — CID 104509353

IUPAC2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCOC1C1CC1
InChIInChI=1S/C12H20O4/c1-15-7-2-5-12(11(13)14)6-8-16-10(12)9-3-4-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyOYTPDNKGBVYNEI-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.68
Rot. Bonds6

About 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid

2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid (PubChem CID 104509353) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid
PubChem CID104509353
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCOC1C1CC1
InChIInChI=1S/C12H20O4/c1-15-7-2-5-12(11(13)14)6-8-16-10(12)9-3-4-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyOYTPDNKGBVYNEI-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.68
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-cyclopropyl-3-(3-ethylsulfonylpropyl)oxolane-3-carboxylic acid
CID 104509316
2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid
CID 104509164
2-cyclopropyl-3-(6-hydroxyhexyl)oxolane-3-carboxylic acid
CID 107704758
2-cyclopropyl-3-(3-methoxy-3-methylbutyl)oxolane-3-carboxylic acid
CID 103034811
2-cyclopropyl-3-pent-4-enyloxolane-3-carboxylic acid
CID 104509214
2-cyclopropyl-3-[(5-methyloxolan-2-yl)methyl]oxolane-3-carboxylic acid
CID 103136129
3-(3-ethoxypropyl)-2-methyloxolane-3-carboxylic acid
CID 114533764
2-cyclopropyl-3-(cyclopropylmethoxymethyl)oxolane-3-carboxylic acid
CID 106930065
2-cyclopropyl-3-(4-methoxybutyl)oxolan-3-amine
CID 104650505
[2-cyclopropyl-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]oxolan-3-yl]methanol
CID 104568665
2-cyclopropyl-3-(2-pyridin-4-ylethyl)oxolane-3-carboxylic acid
CID 104509322
[3-(3-methoxypropyl)-2-methyloxolan-3-yl]methanol
CID 114535558

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid (CID 104509353) is 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid is COCCCC1(C(=O)O)CCOC1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid?
The InChIKey is OYTPDNKGBVYNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-15-7-2-5-12(11(13)14)6-8-16-10(12)9-3-4-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid?
2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-methoxypropyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 104509353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).