1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane

C12H25ClO — CID 129235339

IUPAC1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane
SMILESCCCC(OC(C)C)C(C)(C)CCCl
InChIInChI=1S/C12H25ClO/c1-6-7-11(14-10(2)3)12(4,5)8-9-13/h10-11H,6-9H2,1-5H3
InChIKeyCAKMJHSHCWFCED-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.24
Rot. Bonds7

About 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane

1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane (PubChem CID 129235339) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane.

Molecular Properties

Compound Name1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane
PubChem CID129235339
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane
SMILESCCCC(OC(C)C)C(C)(C)CCCl
InChIInChI=1S/C12H25ClO/c1-6-7-11(14-10(2)3)12(4,5)8-9-13/h10-11H,6-9H2,1-5H3
InChIKeyCAKMJHSHCWFCED-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.24
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-1-propan-2-yloxybutane
CID 15801037
butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)
CID 150564372
4,4-dimethyl-2-propan-2-yloxyheptane
CID 123988910
4-(2-chloroethyl)-4-methylheptane
CID 174403008
3-(1-methoxy-2,2-dimethylpropoxy)-2,2-dimethylhexane
CID 121371921
(4S)-1-chloro-4-methoxyheptane
CID 97035520
ethane;3-methoxy-2-methylhexan-2-ol
CID 171072389
1-chloro-4-methoxyheptane
CID 102547593
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
CID 3020767
1-chloro-3-ethyl-3,5-dimethylhexane
CID 123958572
1-chloro-2,2,4-trimethylheptane
CID 66059738
4,7,10,10-tetramethylundec-5-ene
CID 123457792

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane?
The IUPAC name of 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane (CID 129235339) is 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane.
What is the SMILES notation for 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane?
The canonical SMILES for 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane is CCCC(OC(C)C)C(C)(C)CCCl.
What is the InChIKey of 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane?
The InChIKey is CAKMJHSHCWFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-6-7-11(14-10(2)3)12(4,5)8-9-13/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane?
1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane has a molecular weight of 220.78 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethyl-4-propan-2-yloxyheptane is sourced from PubChem (CID 129235339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).