1-chloro-3,3-diethyl-5-methoxy-5-methylheptane

C13H27ClO — CID 123214937

IUPAC1-chloro-3,3-diethyl-5-methoxy-5-methylheptane
SMILESCCC(CC)(CCCl)CC(C)(CC)OC
InChIInChI=1S/C13H27ClO/c1-6-12(4,15-5)11-13(7-2,8-3)9-10-14/h6-11H2,1-5H3
InChIKeySFIPCDJGSNGKMB-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.63
Rot. Bonds8

About 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane

1-chloro-3,3-diethyl-5-methoxy-5-methylheptane (PubChem CID 123214937) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane.

Molecular Properties

Compound Name1-chloro-3,3-diethyl-5-methoxy-5-methylheptane
PubChem CID123214937
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name1-chloro-3,3-diethyl-5-methoxy-5-methylheptane
SMILESCCC(CC)(CCCl)CC(C)(CC)OC
InChIInChI=1S/C13H27ClO/c1-6-12(4,15-5)11-13(7-2,8-3)9-10-14/h6-11H2,1-5H3
InChIKeySFIPCDJGSNGKMB-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-3,3-diethyl-5-methoxy-5-methylheptane?
The IUPAC name of 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane (CID 123214937) is 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane.
What is the SMILES notation for 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane?
The canonical SMILES for 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane is CCC(CC)(CCCl)CC(C)(CC)OC.
What is the InChIKey of 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane?
The InChIKey is SFIPCDJGSNGKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-6-12(4,15-5)11-13(7-2,8-3)9-10-14/h6-11H2,1-5H3.
What are the key properties of 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane?
1-chloro-3,3-diethyl-5-methoxy-5-methylheptane has a molecular weight of 234.81 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-diethyl-5-methoxy-5-methylheptane is sourced from PubChem (CID 123214937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).