1-chloro-4-(pentoxymethyl)benzene

C12H17ClO — CID 23188715

IUPAC1-chloro-4-(pentoxymethyl)benzene
SMILESCCCCCOCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyOSLOKLDXDCQZSD-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.05
Rot. Bonds6

About 1-chloro-4-(pentoxymethyl)benzene

1-chloro-4-(pentoxymethyl)benzene (PubChem CID 23188715) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-chloro-4-(pentoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(pentoxymethyl)benzene
PubChem CID23188715
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-chloro-4-(pentoxymethyl)benzene
SMILESCCCCCOCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyOSLOKLDXDCQZSD-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.05
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

Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl octyl ether
CID 347508
Isoamyl benzyl ether
CID 31227
Hydroxylamine, O-((4-chlorophenyl)methyl)-, hydrochloride (1:1)
CID 217573
4-Chlorostyrene oxide
CID 197010
2-(4-Chlorophenyl)-1,3-dioxolane
CID 305775
Ether, bis(2,6-dichlorobenzyl)
CID 52735
2-(3-Chlorophenyl)oxirane
CID 155613
((3-Chloropropoxy)methyl)benzene
CID 221505
Benzyl 2-Chloroethyl Ether
CID 223538
(3-Chloro-1-methoxypropyl)benzene
CID 97992

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(pentoxymethyl)benzene?
The IUPAC name of 1-chloro-4-(pentoxymethyl)benzene (CID 23188715) is 1-chloro-4-(pentoxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-(pentoxymethyl)benzene?
The canonical SMILES for 1-chloro-4-(pentoxymethyl)benzene is CCCCCOCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(pentoxymethyl)benzene?
The InChIKey is OSLOKLDXDCQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-chloro-4-(pentoxymethyl)benzene?
1-chloro-4-(pentoxymethyl)benzene has a molecular weight of 212.72 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(pentoxymethyl)benzene is sourced from PubChem (CID 23188715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).