(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol

C11H20O2 — CID 10679063

IUPAC(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol
SMILESC/C=C/[C@@H](O)[C@H]1O[C@H]1CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-8-10-11(13-10)9(12)7-4-2/h4,7,9-12H,3,5-6,8H2,1-2H3/b7-4+/t9-,10+,11-/m1/s1
InChIKeyRTUGNVMMUMIJBK-FBMKYFCMSA-N
MW184.28 g/mol
LogP2.27
Rot. Bonds6

About (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol

(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol (PubChem CID 10679063) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol
PubChem CID10679063
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol
SMILESC/C=C/[C@@H](O)[C@H]1O[C@H]1CCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-8-10-11(13-10)9(12)7-4-2/h4,7,9-12H,3,5-6,8H2,1-2H3/b7-4+/t9-,10+,11-/m1/s1
InChIKeyRTUGNVMMUMIJBK-FBMKYFCMSA-N
XLogP2.27
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol with MolForge

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Related Compounds

(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
2-octyl-3-propan-2-yloxirane
CID 123177081
4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679632
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-ol
CID 156679542
(3-pentadecyloxiran-2-yl)-phenylmethanol
CID 57004693
(Z)-undec-2-en-4-ol
CID 14320443
2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
CID 58741730
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol?
The IUPAC name of (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol (CID 10679063) is (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol?
The canonical SMILES for (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol is C/C=C/[C@@H](O)[C@H]1O[C@H]1CCCCC.
What is the InChIKey of (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol?
The InChIKey is RTUGNVMMUMIJBK-FBMKYFCMSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-8-10-11(13-10)9(12)7-4-2/h4,7,9-12H,3,5-6,8H2,1-2H3/b7-4+/t9-,10+,11-/m1/s1.
What are the key properties of (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol?
(E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol has a molecular weight of 184.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(2R,3S)-3-pentyloxiran-2-yl]but-2-en-1-ol is sourced from PubChem (CID 10679063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).