1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran

C24H44Cl4O8 — CID 163495898

IUPAC1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.ClCCOCC(COCCCl)OC1CCCCO1.OC(COCCCl)COCCCl
InChIInChI=1S/C12H22Cl2O4.C7H14Cl2O3.C5H8O/c13-4-7-15-9-11(10-16-8-5-14)18-12-3-1-2-6-17-12;8-1-3-11-5-7(10)6-12-4-2-9;1-2-4-6-5-3-1/h11-12H,1-10H2;7,10H,1-6H2;2,4H,1,3,5H2
InChIKeyCQRDCTKJIZKDHF-UHFFFAOYSA-N
MW602.42 g/mol
LogP4.58
Rot. Bonds18

About 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran

1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran (PubChem CID 163495898) has the molecular formula C24H44Cl4O8 and a molecular weight of 602.42 g/mol. Its IUPAC name is 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran
PubChem CID163495898
Molecular FormulaC24H44Cl4O8
Molecular Weight602.42 g/mol
Exact Mass600.18
IUPAC Name1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.ClCCOCC(COCCCl)OC1CCCCO1.OC(COCCCl)COCCCl
InChIInChI=1S/C12H22Cl2O4.C7H14Cl2O3.C5H8O/c13-4-7-15-9-11(10-16-8-5-14)18-12-3-1-2-6-17-12;8-1-3-11-5-7(10)6-12-4-2-9;1-2-4-6-5-3-1/h11-12H,1-10H2;7,10H,1-6H2;2,4H,1,3,5H2
InChIKeyCQRDCTKJIZKDHF-UHFFFAOYSA-N
XLogP4.58
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methanidyloxy-3-[2-(oxan-2-yloxy)-3-[2-(oxan-2-yloxy)ethoxy]propoxy]propan-2-ol;methanol;rutherfordium
CID 177262177
3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile
CID 177118299
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
1-methanidyloxy-3-[2-(oxan-2-yloxy)-3-prop-2-enoxypropoxy]propan-2-ol;methanol;bis(rutherfordium)
CID 177273983
3-(oxan-2-yloxy)-4-propoxybutan-1-amine
CID 23468125
2-[2-[2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 10646224
(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 122365358
2-(2-chloroethoxy)oxepane
CID 24977653
2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
CID 160628799
2-[1,3-bis(prop-2-enoxy)propan-2-yloxy]oxane;2-[1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-yl]oxyoxane
CID 160594356
2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59440780

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran?
The IUPAC name of 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran (CID 163495898) is 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran.
What is the SMILES notation for 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran?
The canonical SMILES for 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran is C1=COCCC1.ClCCOCC(COCCCl)OC1CCCCO1.OC(COCCCl)COCCCl.
What is the InChIKey of 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran?
The InChIKey is CQRDCTKJIZKDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2O4.C7H14Cl2O3.C5H8O/c13-4-7-15-9-11(10-16-8-5-14)18-12-3-1-2-6-17-12;8-1-3-11-5-7(10)6-12-4-2-9;1-2-4-6-5-3-1/h11-12H,1-10H2;7,10H,1-6H2;2,4H,1,3,5H2.
What are the key properties of 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran?
1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran has a molecular weight of 602.42 g/mol, XLogP of 4.58, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran is sourced from PubChem (CID 163495898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).