1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane

C13H27ClO2 — CID 19985401

IUPAC1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane
SMILESCCC(CCC(C)(C)CCl)(COC)COC
InChIInChI=1S/C13H27ClO2/c1-6-13(10-15-4,11-16-5)8-7-12(2,3)9-14/h6-11H2,1-5H3
InChIKeyMONYYIXELXZWSY-UHFFFAOYSA-N
MW250.81 g/mol
LogP3.72
Rot. Bonds9

About 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane

1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane (PubChem CID 19985401) has the molecular formula C13H27ClO2 and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane.

Molecular Properties

Compound Name1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane
PubChem CID19985401
Molecular FormulaC13H27ClO2
Molecular Weight250.81 g/mol
Exact Mass250.17
IUPAC Name1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane
SMILESCCC(CCC(C)(C)CCl)(COC)COC
InChIInChI=1S/C13H27ClO2/c1-6-13(10-15-4,11-16-5)8-7-12(2,3)9-14/h6-11H2,1-5H3
InChIKeyMONYYIXELXZWSY-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.81
LogP ≤ 53.72
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 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane?
The IUPAC name of 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane (CID 19985401) is 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane.
What is the SMILES notation for 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane?
The canonical SMILES for 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane is CCC(CCC(C)(C)CCl)(COC)COC.
What is the InChIKey of 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane?
The InChIKey is MONYYIXELXZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO2/c1-6-13(10-15-4,11-16-5)8-7-12(2,3)9-14/h6-11H2,1-5H3.
What are the key properties of 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane?
1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane has a molecular weight of 250.81 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,5-bis(methoxymethyl)-2,2-dimethylheptane is sourced from PubChem (CID 19985401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).