4-(3-methyloxiran-2-yl)heptan-4-ol

C10H20O2 — CID 91000230

IUPAC4-(3-methyloxiran-2-yl)heptan-4-ol
SMILESCCCC(O)(CCC)C1OC1C
InChIInChI=1S/C10H20O2/c1-4-6-10(11,7-5-2)9-8(3)12-9/h8-9,11H,4-7H2,1-3H3
InChIKeyRPOFJUFBPJEILS-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.11
Rot. Bonds5

About 4-(3-methyloxiran-2-yl)heptan-4-ol

4-(3-methyloxiran-2-yl)heptan-4-ol (PubChem CID 91000230) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-(3-methyloxiran-2-yl)heptan-4-ol.

Molecular Properties

Compound Name4-(3-methyloxiran-2-yl)heptan-4-ol
PubChem CID91000230
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-(3-methyloxiran-2-yl)heptan-4-ol
SMILESCCCC(O)(CCC)C1OC1C
InChIInChI=1S/C10H20O2/c1-4-6-10(11,7-5-2)9-8(3)12-9/h8-9,11H,4-7H2,1-3H3
InChIKeyRPOFJUFBPJEILS-UHFFFAOYSA-N
XLogP2.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyloxiran-2-yl)heptan-4-ol?
The IUPAC name of 4-(3-methyloxiran-2-yl)heptan-4-ol (CID 91000230) is 4-(3-methyloxiran-2-yl)heptan-4-ol.
What is the SMILES notation for 4-(3-methyloxiran-2-yl)heptan-4-ol?
The canonical SMILES for 4-(3-methyloxiran-2-yl)heptan-4-ol is CCCC(O)(CCC)C1OC1C.
What is the InChIKey of 4-(3-methyloxiran-2-yl)heptan-4-ol?
The InChIKey is RPOFJUFBPJEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-10(11,7-5-2)9-8(3)12-9/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-(3-methyloxiran-2-yl)heptan-4-ol?
4-(3-methyloxiran-2-yl)heptan-4-ol has a molecular weight of 172.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloxiran-2-yl)heptan-4-ol is sourced from PubChem (CID 91000230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).