3-chloro-4,4-bis(ethoxymethyl)hept-1-ene

C13H25ClO2 — CID 176894813

IUPAC3-chloro-4,4-bis(ethoxymethyl)hept-1-ene
SMILESC=CC(Cl)C(CCC)(COCC)COCC
InChIInChI=1S/C13H25ClO2/c1-5-9-13(10-15-7-3,11-16-8-4)12(14)6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyHLEVDXHFQSEOJI-UHFFFAOYSA-N
MW248.79 g/mol
LogP3.64
Rot. Bonds10

About 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene

3-chloro-4,4-bis(ethoxymethyl)hept-1-ene (PubChem CID 176894813) has the molecular formula C13H25ClO2 and a molecular weight of 248.79 g/mol. Its IUPAC name is 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene.

Molecular Properties

Compound Name3-chloro-4,4-bis(ethoxymethyl)hept-1-ene
PubChem CID176894813
Molecular FormulaC13H25ClO2
Molecular Weight248.79 g/mol
Exact Mass248.15
IUPAC Name3-chloro-4,4-bis(ethoxymethyl)hept-1-ene
SMILESC=CC(Cl)C(CCC)(COCC)COCC
InChIInChI=1S/C13H25ClO2/c1-5-9-13(10-15-7-3,11-16-8-4)12(14)6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyHLEVDXHFQSEOJI-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.79
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene?
The IUPAC name of 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene (CID 176894813) is 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene.
What is the SMILES notation for 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene?
The canonical SMILES for 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene is C=CC(Cl)C(CCC)(COCC)COCC.
What is the InChIKey of 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene?
The InChIKey is HLEVDXHFQSEOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2/c1-5-9-13(10-15-7-3,11-16-8-4)12(14)6-2/h6,12H,2,5,7-11H2,1,3-4H3.
What are the key properties of 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene?
3-chloro-4,4-bis(ethoxymethyl)hept-1-ene has a molecular weight of 248.79 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-bis(ethoxymethyl)hept-1-ene is sourced from PubChem (CID 176894813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).