2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol

C14H30O5 — CID 174940930

IUPAC2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol
SMILESCCC(C)CCCCOCC1CO1.OCC(O)CO
InChIInChI=1S/C11H22O2.C3H8O3/c1-3-10(2)6-4-5-7-12-8-11-9-13-11;4-1-3(6)2-5/h10-11H,3-9H2,1-2H3;3-6H,1-2H2
InChIKeyHGXSMPWKTBBZBL-UHFFFAOYSA-N
MW278.39 g/mol
LogP0.95
Rot. Bonds10

About 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol

2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol (PubChem CID 174940930) has the molecular formula C14H30O5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol.

Molecular Properties

Compound Name2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol
PubChem CID174940930
Molecular FormulaC14H30O5
Molecular Weight278.39 g/mol
Exact Mass278.21
IUPAC Name2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol
SMILESCCC(C)CCCCOCC1CO1.OCC(O)CO
InChIInChI=1S/C11H22O2.C3H8O3/c1-3-10(2)6-4-5-7-12-8-11-9-13-11;4-1-3(6)2-5/h10-11H,3-9H2,1-2H3;3-6H,1-2H2
InChIKeyHGXSMPWKTBBZBL-UHFFFAOYSA-N
XLogP0.95
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(9-methylundecoxymethyl)oxirane
CID 167130784
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
2-[3-(2-methylbutoxy)propoxymethyl]oxirane
CID 167130751
2-(oxiran-2-ylmethoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 23284067
propane-1,2,3-triol;triethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane
CID 174916618
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
2-(pentoxymethyl)oxirane
CID 160890113
7-methylnonane-1,2-diol
CID 144577410
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
10-(oxiran-2-ylmethoxy)decan-1-ol
CID 141116749

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol?
The IUPAC name of 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol (CID 174940930) is 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol.
What is the SMILES notation for 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol?
The canonical SMILES for 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol is CCC(C)CCCCOCC1CO1.OCC(O)CO.
What is the InChIKey of 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol?
The InChIKey is HGXSMPWKTBBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C3H8O3/c1-3-10(2)6-4-5-7-12-8-11-9-13-11;4-1-3(6)2-5/h10-11H,3-9H2,1-2H3;3-6H,1-2H2.
What are the key properties of 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol?
2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol has a molecular weight of 278.39 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylheptoxymethyl)oxirane;propane-1,2,3-triol is sourced from PubChem (CID 174940930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).