1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene

C13H19ClO — CID 118802073

IUPAC1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
SMILESCCOc1cccc(CCCCl)c1CC
InChIInChI=1S/C13H19ClO/c1-3-12-11(8-6-10-14)7-5-9-13(12)15-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyIPIFGCXFOBETQA-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.82
Rot. Bonds6

About 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene

1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene (PubChem CID 118802073) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
PubChem CID118802073
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
SMILESCCOc1cccc(CCCCl)c1CC
InChIInChI=1S/C13H19ClO/c1-3-12-11(8-6-10-14)7-5-9-13(12)15-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyIPIFGCXFOBETQA-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.82
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

2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene
CID 118835911
1-(3-chloropropyl)-2-ethyl-3-iodobenzene
CID 118818907
1-ethoxy-2-ethyl-3-methoxybenzene
CID 155116289
1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
CID 118818877
4-chloro-1-(3-chloropropyl)-2-ethoxybenzene
CID 118836148
1,3-dibutyl-2-ethylbenzene
CID 22713046
1-decyl-2-ethoxybenzene
CID 175243335
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
2-ethoxy-6-(3-sulfanylpropyl)phenol
CID 83930701
2-ethoxy-6-heptadecylphenol
CID 10499794
1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
CID 166640947
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene?
The IUPAC name of 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene (CID 118802073) is 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene is CCOc1cccc(CCCCl)c1CC.
What is the InChIKey of 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene?
The InChIKey is IPIFGCXFOBETQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-3-12-11(8-6-10-14)7-5-9-13(12)15-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3.
What are the key properties of 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene?
1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene is sourced from PubChem (CID 118802073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).