1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane

C12H25ClO — CID 123177115

IUPAC1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane
SMILESCCC(C)(OC)C(C(C)C)C(C)CCl
InChIInChI=1S/C12H25ClO/c1-7-12(5,14-6)11(9(2)3)10(4)8-13/h9-11H,7-8H2,1-6H3
InChIKeyRANLJBNOKSDAJO-UHFFFAOYSA-N
MW220.78 g/mol
LogP3.95
Rot. Bonds6

About 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane

1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane (PubChem CID 123177115) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane.

Molecular Properties

Compound Name1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane
PubChem CID123177115
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane
SMILESCCC(C)(OC)C(C(C)C)C(C)CCl
InChIInChI=1S/C12H25ClO/c1-7-12(5,14-6)11(9(2)3)10(4)8-13/h9-11H,7-8H2,1-6H3
InChIKeyRANLJBNOKSDAJO-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 53.95
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

bis(2-Chloroisopropyl) Ather
CID 129637806
1-Chloro-4-methoxy-4-methylhexane
CID 55301507
1-Chloro-5-methoxy-5-methylhexane
CID 55301508
1,6-Dichloro-3,4-bis(2-chloroethyl)-3-ethoxyhexane
CID 19750946
3-[Chloro(2-methylbutan-2-yloxy)methyl]pentane
CID 23124336
3-[Chloro-[(2-methylpropan-2-yl)oxy]methyl]pentane
CID 23124490
1-Chloro-5-methoxy-3,5-dimethylhexane
CID 88929426
1,1-Dichloro-3,4-dimethyl-4-(2-methylbutan-2-yloxy)pentane
CID 117738252
1-Chloro-5-ethoxy-2,3,5-trimethylhexane
CID 123290467
1-Chloro-5-ethoxy-2,3,3,5-tetramethylhexane
CID 123309628
1-Chloro-3-ethyl-5-methoxy-3,5-dimethylhexane
CID 123354614
1-Chloro-3-ethyl-5-methoxy-2,3,5-trimethylhexane
CID 123489823

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane?
The IUPAC name of 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane (CID 123177115) is 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane.
What is the SMILES notation for 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane?
The canonical SMILES for 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane is CCC(C)(OC)C(C(C)C)C(C)CCl.
What is the InChIKey of 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane?
The InChIKey is RANLJBNOKSDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-7-12(5,14-6)11(9(2)3)10(4)8-13/h9-11H,7-8H2,1-6H3.
What are the key properties of 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane?
1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane has a molecular weight of 220.78 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-2,4-dimethyl-3-propan-2-ylhexane is sourced from PubChem (CID 123177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).