1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene

C15H21ClO2 — CID 83943768

IUPAC1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C15H21ClO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h5,9-11H,1,6-8H2,2-4H3
InChIKeyDFSVJPZUJWTMQR-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.50
Rot. Bonds7

About 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene

1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene (PubChem CID 83943768) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene.

Molecular Properties

Compound Name1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
PubChem CID83943768
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
SMILESC=CC(C)Cc1cc(OCC)c(OCC)cc1Cl
InChIInChI=1S/C15H21ClO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h5,9-11H,1,6-8H2,2-4H3
InChIKeyDFSVJPZUJWTMQR-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943689
1,5-dichloro-2-ethoxy-3-(2-methylbut-3-enyl)benzene
CID 83941256
1-but-3-enyl-2-chloro-4,5-diethoxybenzene
CID 83943749
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-enyl)benzene
CID 83943354
1-chloro-2,4-diethoxy-5-[(Z)-2-methylpent-3-enyl]benzene
CID 83943473
2-bromo-1-ethoxy-4-(2-methylbut-3-enyl)benzene
CID 83926250
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
CID 83922294
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
1-chloro-4,5-diethoxy-2-hex-5-en-3-ylbenzene
CID 83943763
1-chloro-2,4-diethoxy-5-[(Z)-2-methylhex-3-enyl]benzene
CID 83943475
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
CID 83943792

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene?
The IUPAC name of 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene (CID 83943768) is 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene.
What is the SMILES notation for 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene?
The canonical SMILES for 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene is C=CC(C)Cc1cc(OCC)c(OCC)cc1Cl.
What is the InChIKey of 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene?
The InChIKey is DFSVJPZUJWTMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-5-11(4)8-12-9-14(17-6-2)15(18-7-3)10-13(12)16/h5,9-11H,1,6-8H2,2-4H3.
What are the key properties of 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene?
1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene has a molecular weight of 268.78 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene is sourced from PubChem (CID 83943768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).