3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene

C8H15ClO — CID 55302256

IUPAC3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene
SMILESC=C(C)C(CCl)COCC
InChIInChI=1S/C8H15ClO/c1-4-10-6-8(5-9)7(2)3/h8H,2,4-6H2,1,3H3
InChIKeyGTFFNYDVHZNXLB-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.45
Rot. Bonds5

About 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene

3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene (PubChem CID 55302256) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene
PubChem CID55302256
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene
SMILESC=C(C)C(CCl)COCC
InChIInChI=1S/C8H15ClO/c1-4-10-6-8(5-9)7(2)3/h8H,2,4-6H2,1,3H3
InChIKeyGTFFNYDVHZNXLB-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-ethoxybut-3-en-2-ol
CID 130124858
ethoxyethane;2-methylprop-1-ene
CID 19913928
ethoxyethane;2-prop-1-en-2-yloxyprop-1-ene
CID 174797706
1-ethoxy-4-methylpent-4-en-2-ol
CID 79178687
3-(chloromethyl)-2,4-dimethylpent-1-ene
CID 169183451
1-[2-(dimethylamino)-3-methylbut-3-enoxy]-N,N,3-trimethylbut-3-en-2-amine
CID 139697210
azane;3-ethyl-2-methylpent-1-ene;hydrochloride
CID 175344836
ethyl 2-(ethoxymethyl)pentanoate
CID 140987301
1-chloropentane;2-ethoxyprop-1-ene
CID 174939988
dimethyl 3-(ethoxymethyl)pentanedioate
CID 141473703
1-ethoxy-4-methylidenehexan-2-ol
CID 66046480
1-ethoxy-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616793

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene?
The IUPAC name of 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene (CID 55302256) is 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene.
What is the SMILES notation for 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene?
The canonical SMILES for 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene is C=C(C)C(CCl)COCC.
What is the InChIKey of 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene?
The InChIKey is GTFFNYDVHZNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-4-10-6-8(5-9)7(2)3/h8H,2,4-6H2,1,3H3.
What are the key properties of 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene?
3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene has a molecular weight of 162.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethoxy-2-methylbut-1-ene is sourced from PubChem (CID 55302256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).