acetic acid;2-methoxypentan-2-ol

C8H18O4 — CID 130404021

IUPACacetic acid;2-methoxypentan-2-ol
SMILESCC(=O)O.CCCC(C)(O)OC
InChIInChI=1S/C6H14O2.C2H4O2/c1-4-5-6(2,7)8-3;1-2(3)4/h7H,4-5H2,1-3H3;1H3,(H,3,4)
InChIKeyNXMNCGYPRGSEAE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.23
Rot. Bonds3

About acetic acid;2-methoxypentan-2-ol

acetic acid;2-methoxypentan-2-ol (PubChem CID 130404021) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is acetic acid;2-methoxypentan-2-ol.

Molecular Properties

Compound Nameacetic acid;2-methoxypentan-2-ol
PubChem CID130404021
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Nameacetic acid;2-methoxypentan-2-ol
SMILESCC(=O)O.CCCC(C)(O)OC
InChIInChI=1S/C6H14O2.C2H4O2/c1-4-5-6(2,7)8-3;1-2(3)4/h7H,4-5H2,1-3H3;1H3,(H,3,4)
InChIKeyNXMNCGYPRGSEAE-UHFFFAOYSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;2-methoxypentan-2-ol 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

2-methoxypentan-2-ol;2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethanol
CID 158292542
3-methoxy-3-methylhexan-2-one
CID 83225432
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 18352582
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513
3-methoxy-3-methylheptan-2-one
CID 87290850
acetic acid;carbonic acid;methoxyethane;methoxymethane;propan-2-one
CID 157259516
4-methylheptan-4-yl acetate
CID 58165665
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methoxypentan-2-ol?
The IUPAC name of acetic acid;2-methoxypentan-2-ol (CID 130404021) is acetic acid;2-methoxypentan-2-ol.
What is the SMILES notation for acetic acid;2-methoxypentan-2-ol?
The canonical SMILES for acetic acid;2-methoxypentan-2-ol is CC(=O)O.CCCC(C)(O)OC.
What is the InChIKey of acetic acid;2-methoxypentan-2-ol?
The InChIKey is NXMNCGYPRGSEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H4O2/c1-4-5-6(2,7)8-3;1-2(3)4/h7H,4-5H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methoxypentan-2-ol?
acetic acid;2-methoxypentan-2-ol has a molecular weight of 178.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methoxypentan-2-ol is sourced from PubChem (CID 130404021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).