1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene

C14H19ClO — CID 79334247

IUPAC1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
SMILESCCOc1ccc(C=C(CCl)C(C)C)cc1
InChIInChI=1S/C14H19ClO/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyUVFRAGXWBAXMAC-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.36
Rot. Bonds5

About 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene

1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene (PubChem CID 79334247) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
PubChem CID79334247
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
SMILESCCOc1ccc(C=C(CCl)C(C)C)cc1
InChIInChI=1S/C14H19ClO/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyUVFRAGXWBAXMAC-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.36
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

4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
CID 79334138
(Z)-4-(4-ethoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092965
4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
CID 79334021
2-[(4-ethoxyphenyl)methylidene]butan-1-amine
CID 79322388
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
3-(4-ethoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726253
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
CID 79334916
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene (CID 79334247) is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene is CCOc1ccc(C=C(CCl)C(C)C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene?
The InChIKey is UVFRAGXWBAXMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-4-16-14-7-5-12(6-8-14)9-13(10-15)11(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene?
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene has a molecular weight of 238.76 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene is sourced from PubChem (CID 79334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).