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

C16H23ClO2 — CID 79334021

IUPAC4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
SMILESCCCOc1cc(C=C(CCl)C(C)C)ccc1OC
InChIInChI=1S/C16H23ClO2/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-10,12H,5,8,11H2,1-4H3
InChIKeyFOGKQXQHTNFNIE-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.76
Rot. Bonds7

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

4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene (PubChem CID 79334021) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
PubChem CID79334021
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
SMILESCCCOc1cc(C=C(CCl)C(C)C)ccc1OC
InChIInChI=1S/C16H23ClO2/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-10,12H,5,8,11H2,1-4H3
InChIKeyFOGKQXQHTNFNIE-UHFFFAOYSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene
CID 115347776
2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
CID 79335181
2-[(3-methoxy-4-propoxyphenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339418
2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 79335273
(Z)-4-(4-methoxy-3-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093109
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335246
2-[(4-methoxy-3-propoxyphenyl)methylidene]butan-1-ol
CID 79334289
4-(3-chloroprop-1-enyl)-1-methoxy-2-propoxybenzene
CID 79323774
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene?
The IUPAC name of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene (CID 79334021) is 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene is CCCOc1cc(C=C(CCl)C(C)C)ccc1OC.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene?
The InChIKey is FOGKQXQHTNFNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-10,12H,5,8,11H2,1-4H3.
What are the key properties of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene?
4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene has a molecular weight of 282.81 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene is sourced from PubChem (CID 79334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).