4-methyloxane-4-carboxylic acid

C7H12O3 — CID 11571820

IUPAC4-methyloxane-4-carboxylic acid
SMILESCC1(C(=O)O)CCOCC1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9)
InChIKeyVZWFVINYTCLXGC-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About 4-methyloxane-4-carboxylic acid

4-methyloxane-4-carboxylic acid (PubChem CID 11571820) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-methyloxane-4-carboxylic acid
PubChem CID11571820
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-methyloxane-4-carboxylic acid
SMILESCC1(C(=O)O)CCOCC1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9)
InChIKeyVZWFVINYTCLXGC-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Oxane-4-carboxylic acid
CID 219302
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
CID 2773520
4-(Methoxycarbonyl)oxane-4-carboxylic acid
CID 68587950
Dihydro-2H-pyran-4,4(3H)-dicarboxylic acid
CID 219303
4-(Hydroxymethyl)oxane-4-carboxylic acid
CID 17900086
4-Fluorooxane-4-carboxylic acid
CID 40152269
2-Ethyl-4-methoxybutanoic acid
CID 53837209
3-Methyloxane-4-carboxylic acid
CID 55300763
4-(Propan-2-yl)oxane-4-carboxylic acid
CID 57797497
4-Ethyloxane-4-carboxylic acid
CID 62905587
4-(2-Methoxyethyl)tetrahydro-2h-pyran-4-carboxylic acid
CID 62906798
2-[1-(Methoxymethyl)cyclopropyl]acetic acid
CID 65496553

Frequently Asked Questions

What is the IUPAC name of 4-methyloxane-4-carboxylic acid?
The IUPAC name of 4-methyloxane-4-carboxylic acid (CID 11571820) is 4-methyloxane-4-carboxylic acid.
What is the SMILES notation for 4-methyloxane-4-carboxylic acid?
The canonical SMILES for 4-methyloxane-4-carboxylic acid is CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-methyloxane-4-carboxylic acid?
The InChIKey is VZWFVINYTCLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 4-methyloxane-4-carboxylic acid?
4-methyloxane-4-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxane-4-carboxylic acid is sourced from PubChem (CID 11571820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).