2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane

C31H66Cl2O3 — CID 159003983

IUPAC2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane
SMILESC.CCCCCCCCCCCCCC(O)CCl.CCCCCCCCCCCCO.ClCC1CO1
InChIInChI=1S/C15H31ClO.C12H26O.C3H5ClO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;4-1-3-2-5-3;/h15,17H,2-14H2,1H3;13H,2-12H2,1H3;3H,1-2H2;1H4
InChIKeyJRRMGUDPSONDIZ-UHFFFAOYSA-N
MW557.77 g/mol
LogP10.45
Rot. Bonds24

About 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane

2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane (PubChem CID 159003983) has the molecular formula C31H66Cl2O3 and a molecular weight of 557.77 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane
PubChem CID159003983
Molecular FormulaC31H66Cl2O3
Molecular Weight557.77 g/mol
Exact Mass556.44
IUPAC Name2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane
SMILESC.CCCCCCCCCCCCCC(O)CCl.CCCCCCCCCCCCO.ClCC1CO1
InChIInChI=1S/C15H31ClO.C12H26O.C3H5ClO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;4-1-3-2-5-3;/h15,17H,2-14H2,1H3;13H,2-12H2,1H3;3H,1-2H2;1H4
InChIKeyJRRMGUDPSONDIZ-UHFFFAOYSA-N
XLogP10.45
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
(9R)-octadecane-1,9-diol
CID 10968142
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
docosane-1,11-diol
CID 54487610
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,11-diol
CID 56976881
icosane-1,9-diol
CID 22758044
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
decane-1,10-diol;nonane-1,2-diol
CID 174889231

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane?
The IUPAC name of 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane (CID 159003983) is 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane.
What is the SMILES notation for 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane?
The canonical SMILES for 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane is C.CCCCCCCCCCCCCC(O)CCl.CCCCCCCCCCCCO.ClCC1CO1.
What is the InChIKey of 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane?
The InChIKey is JRRMGUDPSONDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClO.C12H26O.C3H5ClO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16;1-2-3-4-5-6-7-8-9-10-11-12-13;4-1-3-2-5-3;/h15,17H,2-14H2,1H3;13H,2-12H2,1H3;3H,1-2H2;1H4.
What are the key properties of 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane?
2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane has a molecular weight of 557.77 g/mol, XLogP of 10.45, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;1-chloropentadecan-2-ol;dodecan-1-ol;methane is sourced from PubChem (CID 159003983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).