1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene

C17H23ClO2 — CID 83943459

IUPAC1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1cc(Cl)c(OCC)cc1OCC
InChIInChI=1S/C17H23ClO2/c1-5-8-9-13(4)10-14-11-15(18)17(20-7-3)12-16(14)19-6-2/h11-13H,5-7,10H2,1-4H3
InChIKeyGVLAJOIDODNMIL-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.73
Rot. Bonds6

About 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene

1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene (PubChem CID 83943459) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene
PubChem CID83943459
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1cc(Cl)c(OCC)cc1OCC
InChIInChI=1S/C17H23ClO2/c1-5-8-9-13(4)10-14-11-15(18)17(20-7-3)12-16(14)19-6-2/h11-13H,5-7,10H2,1-4H3
InChIKeyGVLAJOIDODNMIL-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2,4-diethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943457
3-(5-chloro-2,4-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943394
1-chloro-2,4-diethoxy-5-[(Z)-2-methylpent-3-enyl]benzene
CID 83943473
1-chloro-2,4-diethoxy-5-[(Z)-2-methylhex-3-enyl]benzene
CID 83943475
5-(5-chloro-2,4-diethoxyphenyl)pentane-2,3-diol
CID 83943497
2-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83943406
4-(5-chloro-2,4-diethoxyphenyl)butane-1,2-diol
CID 83943487
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
1-(5-chloro-2,4-diethoxyphenyl)heptan-4-amine
CID 83943404
1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
CID 83939358
1-(5-chloro-4-ethoxy-2-methylphenyl)-N-methylbutan-2-amine
CID 112513504
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene (CID 83943459) is 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1cc(Cl)c(OCC)cc1OCC.
What is the InChIKey of 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene?
The InChIKey is GVLAJOIDODNMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-5-8-9-13(4)10-14-11-15(18)17(20-7-3)12-16(14)19-6-2/h11-13H,5-7,10H2,1-4H3.
What are the key properties of 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene?
1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene has a molecular weight of 294.82 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83943459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).