2-chloro-4,4-bis(methoxymethyl)heptane

C11H23ClO2 — CID 19985385

IUPAC2-chloro-4,4-bis(methoxymethyl)heptane
SMILESCCCC(COC)(COC)CC(C)Cl
InChIInChI=1S/C11H23ClO2/c1-5-6-11(8-13-3,9-14-4)7-10(2)12/h10H,5-9H2,1-4H3
InChIKeyPBIJVUVDJZHLFX-UHFFFAOYSA-N
MW222.76 g/mol
LogP3.08
Rot. Bonds8

About 2-chloro-4,4-bis(methoxymethyl)heptane

2-chloro-4,4-bis(methoxymethyl)heptane (PubChem CID 19985385) has the molecular formula C11H23ClO2 and a molecular weight of 222.76 g/mol. Its IUPAC name is 2-chloro-4,4-bis(methoxymethyl)heptane.

Molecular Properties

Compound Name2-chloro-4,4-bis(methoxymethyl)heptane
PubChem CID19985385
Molecular FormulaC11H23ClO2
Molecular Weight222.76 g/mol
Exact Mass222.14
IUPAC Name2-chloro-4,4-bis(methoxymethyl)heptane
SMILESCCCC(COC)(COC)CC(C)Cl
InChIInChI=1S/C11H23ClO2/c1-5-6-11(8-13-3,9-14-4)7-10(2)12/h10H,5-9H2,1-4H3
InChIKeyPBIJVUVDJZHLFX-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-bis(methoxymethyl)heptane?
The IUPAC name of 2-chloro-4,4-bis(methoxymethyl)heptane (CID 19985385) is 2-chloro-4,4-bis(methoxymethyl)heptane.
What is the SMILES notation for 2-chloro-4,4-bis(methoxymethyl)heptane?
The canonical SMILES for 2-chloro-4,4-bis(methoxymethyl)heptane is CCCC(COC)(COC)CC(C)Cl.
What is the InChIKey of 2-chloro-4,4-bis(methoxymethyl)heptane?
The InChIKey is PBIJVUVDJZHLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO2/c1-5-6-11(8-13-3,9-14-4)7-10(2)12/h10H,5-9H2,1-4H3.
What are the key properties of 2-chloro-4,4-bis(methoxymethyl)heptane?
2-chloro-4,4-bis(methoxymethyl)heptane has a molecular weight of 222.76 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-bis(methoxymethyl)heptane is sourced from PubChem (CID 19985385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).