[3-(chloromethyl)-3-ethylheptoxy]benzene

C16H25ClO — CID 66034921

IUPAC[3-(chloromethyl)-3-ethylheptoxy]benzene
SMILESCCCCC(CC)(CCl)CCOc1ccccc1
InChIInChI=1S/C16H25ClO/c1-3-5-11-16(4-2,14-17)12-13-18-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3
InChIKeyKHOPUROPYGGRBR-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.28
Rot. Bonds9

About [3-(chloromethyl)-3-ethylheptoxy]benzene

[3-(chloromethyl)-3-ethylheptoxy]benzene (PubChem CID 66034921) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is [3-(chloromethyl)-3-ethylheptoxy]benzene.

Molecular Properties

Compound Name[3-(chloromethyl)-3-ethylheptoxy]benzene
PubChem CID66034921
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name[3-(chloromethyl)-3-ethylheptoxy]benzene
SMILESCCCCC(CC)(CCl)CCOc1ccccc1
InChIInChI=1S/C16H25ClO/c1-3-5-11-16(4-2,14-17)12-13-18-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3
InChIKeyKHOPUROPYGGRBR-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.28
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

3,3-bis(chloromethyl)hexoxybenzene
CID 79447958
3-ethyl-1-phenoxyheptan-3-amine
CID 65020146
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
pentoxybenzene;undecane
CID 174778179
4,4-bis(bromomethyl)heptoxybenzene
CID 79456499
2,2-diethyl-N-(2-methylpropyl)-4-phenoxybutan-1-amine
CID 63508115
5-(chloromethyl)-5-ethyltetradecane
CID 66036048
3-methyl-1-phenoxypentan-3-ol
CID 139819683
dodecyl-methyl-(2-phenoxyethyl)sulfanium
CID 140914045
4-(trifluoromethyl)dodecoxybenzene
CID 122389329
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-3-ethylheptoxy]benzene?
The IUPAC name of [3-(chloromethyl)-3-ethylheptoxy]benzene (CID 66034921) is [3-(chloromethyl)-3-ethylheptoxy]benzene.
What is the SMILES notation for [3-(chloromethyl)-3-ethylheptoxy]benzene?
The canonical SMILES for [3-(chloromethyl)-3-ethylheptoxy]benzene is CCCCC(CC)(CCl)CCOc1ccccc1.
What is the InChIKey of [3-(chloromethyl)-3-ethylheptoxy]benzene?
The InChIKey is KHOPUROPYGGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-3-5-11-16(4-2,14-17)12-13-18-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3.
What are the key properties of [3-(chloromethyl)-3-ethylheptoxy]benzene?
[3-(chloromethyl)-3-ethylheptoxy]benzene has a molecular weight of 268.83 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-3-ethylheptoxy]benzene is sourced from PubChem (CID 66034921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).