[chloro(pentoxy)methyl]benzene

C12H17ClO — CID 141305175

IUPAC[chloro(pentoxy)methyl]benzene
SMILESCCCCCOC(Cl)c1ccccc1
InChIInChI=1S/C12H17ClO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10H2,1H3
InChIKeyPYAFWEREHONXOO-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.13
Rot. Bonds6

About [chloro(pentoxy)methyl]benzene

[chloro(pentoxy)methyl]benzene (PubChem CID 141305175) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is [chloro(pentoxy)methyl]benzene.

Molecular Properties

Compound Name[chloro(pentoxy)methyl]benzene
PubChem CID141305175
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name[chloro(pentoxy)methyl]benzene
SMILESCCCCCOC(Cl)c1ccccc1
InChIInChI=1S/C12H17ClO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10H2,1H3
InChIKeyPYAFWEREHONXOO-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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

(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
1-pentoxypropylbenzene
CID 57033372
1-pentoxybutylbenzene
CID 173061669
1-pentoxyethylbenzene;hydrate
CID 174634303
2-[chloro(phenyl)methoxy]-N,N-diethylethanamine
CID 70132792
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790
octadecoxy(phenyl)methanol
CID 141167921
1-butoxy-N,N-dimethyl-1-phenylmethanamine
CID 11183372
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742

Frequently Asked Questions

What is the IUPAC name of [chloro(pentoxy)methyl]benzene?
The IUPAC name of [chloro(pentoxy)methyl]benzene (CID 141305175) is [chloro(pentoxy)methyl]benzene.
What is the SMILES notation for [chloro(pentoxy)methyl]benzene?
The canonical SMILES for [chloro(pentoxy)methyl]benzene is CCCCCOC(Cl)c1ccccc1.
What is the InChIKey of [chloro(pentoxy)methyl]benzene?
The InChIKey is PYAFWEREHONXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10H2,1H3.
What are the key properties of [chloro(pentoxy)methyl]benzene?
[chloro(pentoxy)methyl]benzene has a molecular weight of 212.72 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(pentoxy)methyl]benzene is sourced from PubChem (CID 141305175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).