1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol

C16H32Cl2O4 — CID 88830793

IUPAC1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol
SMILESCCCOC(CCC(O)(CCl)CCCl)(OCCC)OCCC
InChIInChI=1S/C16H32Cl2O4/c1-4-11-20-16(21-12-5-2,22-13-6-3)8-7-15(19,14-18)9-10-17/h19H,4-14H2,1-3H3
InChIKeyGJKUPRZDYYQBIX-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.30
Rot. Bonds15

About 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol

1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol (PubChem CID 88830793) has the molecular formula C16H32Cl2O4 and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol
PubChem CID88830793
Molecular FormulaC16H32Cl2O4
Molecular Weight359.33 g/mol
Exact Mass358.17
IUPAC Name1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol
SMILESCCCOC(CCC(O)(CCl)CCCl)(OCCC)OCCC
InChIInChI=1S/C16H32Cl2O4/c1-4-11-20-16(21-12-5-2,22-13-6-3)8-7-15(19,14-18)9-10-17/h19H,4-14H2,1-3H3
InChIKeyGJKUPRZDYYQBIX-UHFFFAOYSA-N
XLogP4.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1,1,1-triethoxypropane
CID 141390220
1-propoxybut-2-yne-1,1-diol
CID 141179071
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
1-chloro-3-iodo-2-methyl-2-propoxypropane
CID 114772009
2-[1,1-bis(2-aminoethoxy)butoxy]ethanamine
CID 151090377
1-chloro-2,2-diethoxypentane
CID 174444094
chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium
CID 21493302
(2S)-2-(chloromethyl)hexadecane-1,2-diol
CID 13226351
dichloro-(1-fluoro-1-propoxybutyl)silane
CID 173413452
(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568
1,1-dipropoxypropyl acetate
CID 141080960
methoxymethoxy-dimethyl-(3,3,3-tripropoxypropyl)silane
CID 175067938

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol?
The IUPAC name of 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol (CID 88830793) is 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol?
The canonical SMILES for 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol is CCCOC(CCC(O)(CCl)CCCl)(OCCC)OCCC.
What is the InChIKey of 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol?
The InChIKey is GJKUPRZDYYQBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Cl2O4/c1-4-11-20-16(21-12-5-2,22-13-6-3)8-7-15(19,14-18)9-10-17/h19H,4-14H2,1-3H3.
What are the key properties of 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol?
1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol has a molecular weight of 359.33 g/mol, XLogP of 4.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol is sourced from PubChem (CID 88830793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).