1-chloro-4-(7-hexoxyheptyl)benzene

C19H31ClO — CID 54103905

IUPAC1-chloro-4-(7-hexoxyheptyl)benzene
SMILESCCCCCCOCCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClO/c1-2-3-4-9-16-21-17-10-7-5-6-8-11-18-12-14-19(20)15-13-18/h12-15H,2-11,16-17H2,1H3
InChIKeyTXWYYYFISRJSSX-UHFFFAOYSA-N
MW310.91 g/mol
LogP6.43
Rot. Bonds13

About 1-chloro-4-(7-hexoxyheptyl)benzene

1-chloro-4-(7-hexoxyheptyl)benzene (PubChem CID 54103905) has the molecular formula C19H31ClO and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-chloro-4-(7-hexoxyheptyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(7-hexoxyheptyl)benzene
PubChem CID54103905
Molecular FormulaC19H31ClO
Molecular Weight310.91 g/mol
Exact Mass310.21
IUPAC Name1-chloro-4-(7-hexoxyheptyl)benzene
SMILESCCCCCCOCCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClO/c1-2-3-4-9-16-21-17-10-7-5-6-8-11-18-12-14-19(20)15-13-18/h12-15H,2-11,16-17H2,1H3
InChIKeyTXWYYYFISRJSSX-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-chlorophenyl)hexoxy]ethanol
CID 54545244
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
3-decoxypropylbenzene
CID 150065328
10-butoxydecylbenzene
CID 151496754
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1-butyl-4-nonylbenzene
CID 59545302
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(7-hexoxyheptyl)benzene?
The IUPAC name of 1-chloro-4-(7-hexoxyheptyl)benzene (CID 54103905) is 1-chloro-4-(7-hexoxyheptyl)benzene.
What is the SMILES notation for 1-chloro-4-(7-hexoxyheptyl)benzene?
The canonical SMILES for 1-chloro-4-(7-hexoxyheptyl)benzene is CCCCCCOCCCCCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(7-hexoxyheptyl)benzene?
The InChIKey is TXWYYYFISRJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO/c1-2-3-4-9-16-21-17-10-7-5-6-8-11-18-12-14-19(20)15-13-18/h12-15H,2-11,16-17H2,1H3.
What are the key properties of 1-chloro-4-(7-hexoxyheptyl)benzene?
1-chloro-4-(7-hexoxyheptyl)benzene has a molecular weight of 310.91 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(7-hexoxyheptyl)benzene is sourced from PubChem (CID 54103905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).