1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol

C10H20O2 — CID 101093236

IUPAC1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
SMILESCCCCCCC(O)[C@@H]1O[C@H]1C
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h8-11H,3-7H2,1-2H3/t8-,9?,10+/m0/s1
InChIKeyZPLXLLINVSRCIY-DJBFQZMMSA-N
MW172.27 g/mol
LogP2.11
Rot. Bonds6

About 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol

1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol (PubChem CID 101093236) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol.

Molecular Properties

Compound Name1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
PubChem CID101093236
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
SMILESCCCCCCC(O)[C@@H]1O[C@H]1C
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h8-11H,3-7H2,1-2H3/t8-,9?,10+/m0/s1
InChIKeyZPLXLLINVSRCIY-DJBFQZMMSA-N
XLogP2.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,3S)-3-methyloxiran-2-yl]pentan-1-ol
CID 10419307
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
1-(2,4,5-trimethyloxolan-3-yl)heptan-1-ol
CID 115783440
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
2-decan-4-yl-3-methyloxirane
CID 88790238
(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70448773
(4S,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70447721
1-(3-methyloxiran-2-yl)propane-1,3-diol
CID 18506415
(2S,3S)-3-(1-hydroxytetradecyl)-N,N-dimethyloxirane-2-carboxamide
CID 101005763
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol?
The IUPAC name of 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol (CID 101093236) is 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol.
What is the SMILES notation for 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol?
The canonical SMILES for 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol is CCCCCCC(O)[C@@H]1O[C@H]1C.
What is the InChIKey of 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol?
The InChIKey is ZPLXLLINVSRCIY-DJBFQZMMSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-7-9(11)10-8(2)12-10/h8-11H,3-7H2,1-2H3/t8-,9?,10+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol?
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol has a molecular weight of 172.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol is sourced from PubChem (CID 101093236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).