1-chloro-2,2-diethoxypentane

C9H19ClO2 — CID 174444094

IUPAC1-chloro-2,2-diethoxypentane
SMILESCCCC(CCl)(OCC)OCC
InChIInChI=1S/C9H19ClO2/c1-4-7-9(8-10,11-5-2)12-6-3/h4-8H2,1-3H3
InChIKeyVXBMQKKMTIMPBR-UHFFFAOYSA-N
MW194.70 g/mol
LogP2.79
Rot. Bonds7

About 1-chloro-2,2-diethoxypentane

1-chloro-2,2-diethoxypentane (PubChem CID 174444094) has the molecular formula C9H19ClO2 and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-chloro-2,2-diethoxypentane.

Molecular Properties

Compound Name1-chloro-2,2-diethoxypentane
PubChem CID174444094
Molecular FormulaC9H19ClO2
Molecular Weight194.70 g/mol
Exact Mass194.11
IUPAC Name1-chloro-2,2-diethoxypentane
SMILESCCCC(CCl)(OCC)OCC
InChIInChI=1S/C9H19ClO2/c1-4-7-9(8-10,11-5-2)12-6-3/h4-8H2,1-3H3
InChIKeyVXBMQKKMTIMPBR-UHFFFAOYSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-diethoxypentane?
The IUPAC name of 1-chloro-2,2-diethoxypentane (CID 174444094) is 1-chloro-2,2-diethoxypentane.
What is the SMILES notation for 1-chloro-2,2-diethoxypentane?
The canonical SMILES for 1-chloro-2,2-diethoxypentane is CCCC(CCl)(OCC)OCC.
What is the InChIKey of 1-chloro-2,2-diethoxypentane?
The InChIKey is VXBMQKKMTIMPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2/c1-4-7-9(8-10,11-5-2)12-6-3/h4-8H2,1-3H3.
What are the key properties of 1-chloro-2,2-diethoxypentane?
1-chloro-2,2-diethoxypentane has a molecular weight of 194.70 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-diethoxypentane is sourced from PubChem (CID 174444094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).