1-[3-(oxiran-2-yl)propoxy]butan-2-ol

C9H18O3 — CID 140851911

IUPAC1-[3-(oxiran-2-yl)propoxy]butan-2-ol
SMILESCCC(O)COCCCC1CO1
InChIInChI=1S/C9H18O3/c1-2-8(10)6-11-5-3-4-9-7-12-9/h8-10H,2-7H2,1H3
InChIKeyLRSPXHADIGLLGD-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.95
Rot. Bonds7

About 1-[3-(oxiran-2-yl)propoxy]butan-2-ol

1-[3-(oxiran-2-yl)propoxy]butan-2-ol (PubChem CID 140851911) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-[3-(oxiran-2-yl)propoxy]butan-2-ol.

Molecular Properties

Compound Name1-[3-(oxiran-2-yl)propoxy]butan-2-ol
PubChem CID140851911
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-[3-(oxiran-2-yl)propoxy]butan-2-ol
SMILESCCC(O)COCCCC1CO1
InChIInChI=1S/C9H18O3/c1-2-8(10)6-11-5-3-4-9-7-12-9/h8-10H,2-7H2,1H3
InChIKeyLRSPXHADIGLLGD-UHFFFAOYSA-N
XLogP0.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-1-butoxybutan-2-ol
CID 27255938
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
3-methyl-1-[2-(oxiran-2-yl)ethoxy]butan-2-ol
CID 157311653
1-[3-[2-hydroxy-3-(oxiran-2-ylmethoxymethoxy)propoxy]propoxy]-3-(3-methoxypropoxy)propan-2-ol
CID 175354226
2-(4-dodecoxybutyl)oxirane
CID 22900888
2-[4-[2-[2-[4-(oxiran-2-yl)butoxy]ethoxy]ethoxy]butyl]oxirane
CID 177262218
1-(2-fluoroethoxy)butan-2-ol
CID 58952834
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
butane;hexane-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174766235

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxiran-2-yl)propoxy]butan-2-ol?
The IUPAC name of 1-[3-(oxiran-2-yl)propoxy]butan-2-ol (CID 140851911) is 1-[3-(oxiran-2-yl)propoxy]butan-2-ol.
What is the SMILES notation for 1-[3-(oxiran-2-yl)propoxy]butan-2-ol?
The canonical SMILES for 1-[3-(oxiran-2-yl)propoxy]butan-2-ol is CCC(O)COCCCC1CO1.
What is the InChIKey of 1-[3-(oxiran-2-yl)propoxy]butan-2-ol?
The InChIKey is LRSPXHADIGLLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-8(10)6-11-5-3-4-9-7-12-9/h8-10H,2-7H2,1H3.
What are the key properties of 1-[3-(oxiran-2-yl)propoxy]butan-2-ol?
1-[3-(oxiran-2-yl)propoxy]butan-2-ol has a molecular weight of 174.24 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxiran-2-yl)propoxy]butan-2-ol is sourced from PubChem (CID 140851911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).