1-(4-chlorobutoxy)-2-prop-1-enylbenzene

C13H17ClO — CID 76919134

IUPAC1-(4-chlorobutoxy)-2-prop-1-enylbenzene
SMILESCC=Cc1ccccc1OCCCCCl
InChIInChI=1S/C13H17ClO/c1-2-7-12-8-3-4-9-13(12)15-11-6-5-10-14/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyFBTLDWAIAHUAPN-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-chlorobutoxy)-2-prop-1-enylbenzene

1-(4-chlorobutoxy)-2-prop-1-enylbenzene (PubChem CID 76919134) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-2-prop-1-enylbenzene.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-2-prop-1-enylbenzene
PubChem CID76919134
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(4-chlorobutoxy)-2-prop-1-enylbenzene
SMILESCC=Cc1ccccc1OCCCCCl
InChIInChI=1S/C13H17ClO/c1-2-7-12-8-3-4-9-13(12)15-11-6-5-10-14/h2-4,7-9H,5-6,10-11H2,1H3
InChIKeyFBTLDWAIAHUAPN-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943530
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
N-propan-2-yl-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943546
N-(2-methoxyethyl)-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76946631
5-(2-prop-1-enylphenoxy)pentanehydrazide
CID 77002054
N-(2-methylpropyl)-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943582
N-(2-methylpropyl)-5-(2-prop-1-enylphenoxy)pentan-1-amine
CID 76997566
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
4-chloro-N-[2-(2-prop-1-enylphenoxy)ethyl]aniline
CID 76997623
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
3-[2-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 66896080

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-2-prop-1-enylbenzene?
The IUPAC name of 1-(4-chlorobutoxy)-2-prop-1-enylbenzene (CID 76919134) is 1-(4-chlorobutoxy)-2-prop-1-enylbenzene.
What is the SMILES notation for 1-(4-chlorobutoxy)-2-prop-1-enylbenzene?
The canonical SMILES for 1-(4-chlorobutoxy)-2-prop-1-enylbenzene is CC=Cc1ccccc1OCCCCCl.
What is the InChIKey of 1-(4-chlorobutoxy)-2-prop-1-enylbenzene?
The InChIKey is FBTLDWAIAHUAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-2-7-12-8-3-4-9-13(12)15-11-6-5-10-14/h2-4,7-9H,5-6,10-11H2,1H3.
What are the key properties of 1-(4-chlorobutoxy)-2-prop-1-enylbenzene?
1-(4-chlorobutoxy)-2-prop-1-enylbenzene has a molecular weight of 224.73 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-2-prop-1-enylbenzene is sourced from PubChem (CID 76919134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).