1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane

C13H27ClO — CID 129235543

IUPAC1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane
SMILESCCC(C)(CC(C)CCCl)OC(C)(C)C
InChIInChI=1S/C13H27ClO/c1-7-13(6,15-12(3,4)5)10-11(2)8-9-14/h11H,7-10H2,1-6H3
InChIKeyATBMHEVYIQSTSK-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.63
Rot. Bonds6

About 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane

1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane (PubChem CID 129235543) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane.

Molecular Properties

Compound Name1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane
PubChem CID129235543
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane
SMILESCCC(C)(CC(C)CCCl)OC(C)(C)C
InChIInChI=1S/C13H27ClO/c1-7-13(6,15-12(3,4)5)10-11(2)8-9-14/h11H,7-10H2,1-6H3
InChIKeyATBMHEVYIQSTSK-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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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Related Compounds

1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 129235344
1-chloro-2,2,4-trimethylheptane
CID 66059738
1-chloro-3,8,8-trimethylnonane
CID 170172988
4-chloro-2-methylbutan-1-amine
CID 18363058
(2R)-1-chloro-3-ethyl-2,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 129235244
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2-methylpropane
CID 87070138
ethane;(5R)-3,3,5-trimethyloctane
CID 143538899
1,7-dichloro-3-methylheptane
CID 175072872
copper;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 90105621
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
2,4-dimethyl-2-(2-methylbutan-2-yloxy)hexane
CID 177210579
1-chloro-3-ethyl-3,5-dimethylhexane
CID 123958572

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane?
The IUPAC name of 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane (CID 129235543) is 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane.
What is the SMILES notation for 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane?
The canonical SMILES for 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane is CCC(C)(CC(C)CCCl)OC(C)(C)C.
What is the InChIKey of 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane?
The InChIKey is ATBMHEVYIQSTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-7-13(6,15-12(3,4)5)10-11(2)8-9-14/h11H,7-10H2,1-6H3.
What are the key properties of 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane?
1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane has a molecular weight of 234.81 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dimethyl-5-[(2-methylpropan-2-yl)oxy]heptane is sourced from PubChem (CID 129235543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).