1-chloro-5-methoxy-3,3,5-trimethylheptane

C11H23ClO — CID 123782872

IUPAC1-chloro-5-methoxy-3,3,5-trimethylheptane
SMILESCCC(C)(CC(C)(C)CCCl)OC
InChIInChI=1S/C11H23ClO/c1-6-11(4,13-5)9-10(2,3)7-8-12/h6-9H2,1-5H3
InChIKeyOHARNMFIEMOSCR-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.85
Rot. Bonds6

About 1-chloro-5-methoxy-3,3,5-trimethylheptane

1-chloro-5-methoxy-3,3,5-trimethylheptane (PubChem CID 123782872) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-chloro-5-methoxy-3,3,5-trimethylheptane.

Molecular Properties

Compound Name1-chloro-5-methoxy-3,3,5-trimethylheptane
PubChem CID123782872
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name1-chloro-5-methoxy-3,3,5-trimethylheptane
SMILESCCC(C)(CC(C)(C)CCCl)OC
InChIInChI=1S/C11H23ClO/c1-6-11(4,13-5)9-10(2,3)7-8-12/h6-9H2,1-5H3
InChIKeyOHARNMFIEMOSCR-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-5-methoxy-3,3,5-trimethylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2,4,4-trimethylhexan-2-ol
CID 88929339
(3R)-3-ethylsulfanyl-5-methoxy-3,5-dimethylheptane
CID 118120015
1-chloro-5-methoxy-3,3-dimethylhexane
CID 129235337
3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
3-methoxy-3-methyldodecane
CID 150409844
7-methoxy-3,3,7-trimethylnonan-1-ol
CID 88874451
2-methoxy-N,N,2-trimethylbutan-1-amine
CID 177005868
(2-methoxy-2-methylbutyl) hypofluorite
CID 140983496
4-(chloromethyl)-2-methoxy-2,4-dimethylhexane
CID 165442895
1-chloro-3-methylpentan-3-ol
CID 537896
5-chloro-3,3-dimethylpentan-1-ol
CID 139625644
3-methoxy-3,7-dimethylnonane
CID 118351298

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methoxy-3,3,5-trimethylheptane?
The IUPAC name of 1-chloro-5-methoxy-3,3,5-trimethylheptane (CID 123782872) is 1-chloro-5-methoxy-3,3,5-trimethylheptane.
What is the SMILES notation for 1-chloro-5-methoxy-3,3,5-trimethylheptane?
The canonical SMILES for 1-chloro-5-methoxy-3,3,5-trimethylheptane is CCC(C)(CC(C)(C)CCCl)OC.
What is the InChIKey of 1-chloro-5-methoxy-3,3,5-trimethylheptane?
The InChIKey is OHARNMFIEMOSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-6-11(4,13-5)9-10(2,3)7-8-12/h6-9H2,1-5H3.
What are the key properties of 1-chloro-5-methoxy-3,3,5-trimethylheptane?
1-chloro-5-methoxy-3,3,5-trimethylheptane has a molecular weight of 206.76 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxy-3,3,5-trimethylheptane is sourced from PubChem (CID 123782872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).