3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane

C13H27ClO — CID 83152572

IUPAC3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane
SMILESCC(C)CCOCCC(C)(CCl)C(C)C
InChIInChI=1S/C13H27ClO/c1-11(2)6-8-15-9-7-13(5,10-14)12(3)4/h11-12H,6-10H2,1-5H3
InChIKeyQDEMBSSRDRPPBX-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.34
Rot. Bonds8

About 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane

3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane (PubChem CID 83152572) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane.

Molecular Properties

Compound Name3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane
PubChem CID83152572
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane
SMILESCC(C)CCOCCC(C)(CCl)C(C)C
InChIInChI=1S/C13H27ClO/c1-11(2)6-8-15-9-7-13(5,10-14)12(3)4/h11-12H,6-10H2,1-5H3
InChIKeyQDEMBSSRDRPPBX-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane
CID 66060403
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]propan-2-amine
CID 65026289
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
CID 104568791
2-methyl-1-(3-methylbutoxy)propan-2-amine
CID 64537569
3-(bromomethyl)-1-ethoxy-3,4-dimethylpentane
CID 83153665
1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine
CID 106167328
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541
6-methyl-1-(3-methylbutoxy)heptan-3-ol
CID 115001714

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane?
The IUPAC name of 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane (CID 83152572) is 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane.
What is the SMILES notation for 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane?
The canonical SMILES for 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane is CC(C)CCOCCC(C)(CCl)C(C)C.
What is the InChIKey of 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane?
The InChIKey is QDEMBSSRDRPPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-11(2)6-8-15-9-7-13(5,10-14)12(3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane?
3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane has a molecular weight of 234.81 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane is sourced from PubChem (CID 83152572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).