2-chloro-1,1,1-triethoxypropane

C9H19ClO3 — CID 152680412

IUPAC2-chloro-1,1,1-triethoxypropane
SMILESCCOC(OCC)(OCC)C(C)Cl
InChIInChI=1S/C9H19ClO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3
InChIKeyZNKPHDAJWPEBNS-UHFFFAOYSA-N
MW210.70 g/mol
LogP2.38
Rot. Bonds7

About 2-chloro-1,1,1-triethoxypropane

2-chloro-1,1,1-triethoxypropane (PubChem CID 152680412) has the molecular formula C9H19ClO3 and a molecular weight of 210.70 g/mol. Its IUPAC name is 2-chloro-1,1,1-triethoxypropane.

Molecular Properties

Compound Name2-chloro-1,1,1-triethoxypropane
PubChem CID152680412
Molecular FormulaC9H19ClO3
Molecular Weight210.70 g/mol
Exact Mass210.10
IUPAC Name2-chloro-1,1,1-triethoxypropane
SMILESCCOC(OCC)(OCC)C(C)Cl
InChIInChI=1S/C9H19ClO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3
InChIKeyZNKPHDAJWPEBNS-UHFFFAOYSA-N
XLogP2.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,1,1-triethoxy-2-methoxyethane
CID 57235223
(2S)-2-bromo-1,1,1-triethoxypropane
CID 6932530
1,1,1-triethoxypropan-2-ol
CID 87156976
2-bromo-1,1,1-triethoxypropane
CID 2779285
3,3-diethoxy-2,4-dimethylpentane
CID 11788732
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
1,1-dichloro-2-ethoxypropan-2-ol
CID 141478859
3-(1,1,1-triethoxypropan-2-yloxy)dioxasilirane
CID 175708401
(1,1-diethoxy-2-methylpropyl) triethyl silicate
CID 175465706
(2,4-dichloro-1-ethoxy-1-methoxybutoxy)silane
CID 173433650
diethoxy-methyl-(1,1,1-triethoxypropan-2-yloxy)silane
CID 151989522
tert-butyl 2-acetamido-3-chloro-2-ethoxybutanoate
CID 134932735

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,1-triethoxypropane?
The IUPAC name of 2-chloro-1,1,1-triethoxypropane (CID 152680412) is 2-chloro-1,1,1-triethoxypropane.
What is the SMILES notation for 2-chloro-1,1,1-triethoxypropane?
The canonical SMILES for 2-chloro-1,1,1-triethoxypropane is CCOC(OCC)(OCC)C(C)Cl.
What is the InChIKey of 2-chloro-1,1,1-triethoxypropane?
The InChIKey is ZNKPHDAJWPEBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3.
What are the key properties of 2-chloro-1,1,1-triethoxypropane?
2-chloro-1,1,1-triethoxypropane has a molecular weight of 210.70 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1-triethoxypropane is sourced from PubChem (CID 152680412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).