2-pentyloxolane-3-carboxylic acid

C10H18O3 — CID 79368786

IUPAC2-pentyloxolane-3-carboxylic acid
SMILESCCCCCC1OCCC1C(=O)O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-9-8(10(11)12)6-7-13-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyNLLAARMHDBXGSQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.06
Rot. Bonds5

About 2-pentyloxolane-3-carboxylic acid

2-pentyloxolane-3-carboxylic acid (PubChem CID 79368786) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-pentyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-pentyloxolane-3-carboxylic acid
PubChem CID79368786
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-pentyloxolane-3-carboxylic acid
SMILESCCCCCC1OCCC1C(=O)O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-9-8(10(11)12)6-7-13-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyNLLAARMHDBXGSQ-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.06
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

(2S,3R)-2-ethyloxolane-3-carboxylic acid
CID 97048145
(2R,3S)-2-ethyloxolane-3-carboxylic acid
CID 97048146
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
CID 101459503
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
3-(chloromethyl)-2-hexyloxolane
CID 79373695
(3R)-2-methyloxolane-3-carboxylic acid
CID 54532975
2-octadecyloxetane
CID 168986267
ethanol;2-pentadecyloxetane
CID 68938646
2-butyloxolan-3-amine
CID 79365227

Frequently Asked Questions

What is the IUPAC name of 2-pentyloxolane-3-carboxylic acid?
The IUPAC name of 2-pentyloxolane-3-carboxylic acid (CID 79368786) is 2-pentyloxolane-3-carboxylic acid.
What is the SMILES notation for 2-pentyloxolane-3-carboxylic acid?
The canonical SMILES for 2-pentyloxolane-3-carboxylic acid is CCCCCC1OCCC1C(=O)O.
What is the InChIKey of 2-pentyloxolane-3-carboxylic acid?
The InChIKey is NLLAARMHDBXGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-9-8(10(11)12)6-7-13-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-pentyloxolane-3-carboxylic acid?
2-pentyloxolane-3-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyloxolane-3-carboxylic acid is sourced from PubChem (CID 79368786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).