hexane;methanol;oxolane-2-carboxylic acid

C12H26O4 — CID 70354682

IUPAChexane;methanol;oxolane-2-carboxylic acid
SMILESCCCCCC.CO.O=C(O)C1CCCO1
InChIInChI=1S/C6H14.C5H8O3.CH4O/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4;1-2/h3-6H2,1-2H3;4H,1-3H2,(H,6,7);2H,1H3
InChIKeyRFGAKXFOKIIXKN-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.45
Rot. Bonds4

About hexane;methanol;oxolane-2-carboxylic acid

hexane;methanol;oxolane-2-carboxylic acid (PubChem CID 70354682) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is hexane;methanol;oxolane-2-carboxylic acid.

Molecular Properties

Compound Namehexane;methanol;oxolane-2-carboxylic acid
PubChem CID70354682
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namehexane;methanol;oxolane-2-carboxylic acid
SMILESCCCCCC.CO.O=C(O)C1CCCO1
InChIInChI=1S/C6H14.C5H8O3.CH4O/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4;1-2/h3-6H2,1-2H3;4H,1-3H2,(H,6,7);2H,1H3
InChIKeyRFGAKXFOKIIXKN-UHFFFAOYSA-N
XLogP2.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexane;methanol;oxolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolane-2-carboxylic acid;silver
CID 160678639
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
CID 70198065
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
CID 159609797
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
1-(oxan-2-yl)nonan-1-one
CID 114966896
N,N-dibutyloxolane-2-carboxamide
CID 3414196
bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
CID 157205388
2-pentyloxolane-3-carboxylic acid
CID 79368786
1-[(2S)-oxolane-2-carbonyl]azetidine-3-carboxylic acid
CID 104855720

Frequently Asked Questions

What is the IUPAC name of hexane;methanol;oxolane-2-carboxylic acid?
The IUPAC name of hexane;methanol;oxolane-2-carboxylic acid (CID 70354682) is hexane;methanol;oxolane-2-carboxylic acid.
What is the SMILES notation for hexane;methanol;oxolane-2-carboxylic acid?
The canonical SMILES for hexane;methanol;oxolane-2-carboxylic acid is CCCCCC.CO.O=C(O)C1CCCO1.
What is the InChIKey of hexane;methanol;oxolane-2-carboxylic acid?
The InChIKey is RFGAKXFOKIIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H8O3.CH4O/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4;1-2/h3-6H2,1-2H3;4H,1-3H2,(H,6,7);2H,1H3.
What are the key properties of hexane;methanol;oxolane-2-carboxylic acid?
hexane;methanol;oxolane-2-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methanol;oxolane-2-carboxylic acid is sourced from PubChem (CID 70354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).