3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol

C9H18O2 — CID 135080514

IUPAC3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CC1(C)CO1
InChIInChI=1S/C9H18O2/c1-4-9(10,5-2)6-8(3)7-11-8/h10H,4-7H2,1-3H3
InChIKeyRFSUPRHOQFSJQT-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.72
Rot. Bonds4

About 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol

3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol (PubChem CID 135080514) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol
PubChem CID135080514
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CC1(C)CO1
InChIInChI=1S/C9H18O2/c1-4-9(10,5-2)6-8(3)7-11-8/h10H,4-7H2,1-3H3
InChIKeyRFSUPRHOQFSJQT-UHFFFAOYSA-N
XLogP1.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.72
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 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol (CID 135080514) is 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol is CCC(O)(CC)CC1(C)CO1.
What is the InChIKey of 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol?
The InChIKey is RFSUPRHOQFSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-9(10,5-2)6-8(3)7-11-8/h10H,4-7H2,1-3H3.
What are the key properties of 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol?
3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol has a molecular weight of 158.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxiran-2-yl)methyl]pentan-3-ol is sourced from PubChem (CID 135080514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).