3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane

C14H29ClO — CID 112592393

IUPAC3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane
SMILESCCCCC(CC)(CCl)CCOC(C)(C)C
InChIInChI=1S/C14H29ClO/c1-6-8-9-14(7-2,12-15)10-11-16-13(3,4)5/h6-12H2,1-5H3
InChIKeyWRBXLJLJFAOEQH-UHFFFAOYSA-N
MW248.84 g/mol
LogP5.02
Rot. Bonds8

About 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane

3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane (PubChem CID 112592393) has the molecular formula C14H29ClO and a molecular weight of 248.84 g/mol. Its IUPAC name is 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane.

Molecular Properties

Compound Name3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane
PubChem CID112592393
Molecular FormulaC14H29ClO
Molecular Weight248.84 g/mol
Exact Mass248.19
IUPAC Name3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane
SMILESCCCCC(CC)(CCl)CCOC(C)(C)C
InChIInChI=1S/C14H29ClO/c1-6-8-9-14(7-2,12-15)10-11-16-13(3,4)5/h6-12H2,1-5H3
InChIKeyWRBXLJLJFAOEQH-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.84
LogP ≤ 55.02
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

2-ethyl-N-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]hexan-1-amine
CID 112591499
5-(chloromethyl)-5-ethyltetradecane
CID 66036048
5-(chloromethyl)-5-ethyldodecane
CID 66036047
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-N-propan-2-ylhexan-1-amine
CID 112591502
2-ethyl-N-(2-methoxyethyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]hexan-1-amine
CID 115943404
3,3-bis(chloromethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexane
CID 112592527
[3-(chloromethyl)-3-ethylheptoxy]benzene
CID 66034921
2,2-diethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591457
3,3-diethyl-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
CID 89254911
4,4-bis(chloromethyl)-2-methyloctane
CID 79448135
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
1-ethoxy-3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentane
CID 89254988

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The IUPAC name of 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane (CID 112592393) is 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane.
What is the SMILES notation for 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The canonical SMILES for 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane is CCCCC(CC)(CCl)CCOC(C)(C)C.
What is the InChIKey of 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The InChIKey is WRBXLJLJFAOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO/c1-6-8-9-14(7-2,12-15)10-11-16-13(3,4)5/h6-12H2,1-5H3.
What are the key properties of 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane has a molecular weight of 248.84 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxy]heptane is sourced from PubChem (CID 112592393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).