(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol

C9H16O2 — CID 131067453

IUPAC(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol
SMILESCC(C)=CC[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(10)9(3)6-11-9/h4,8,10H,5-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyQALDQGOOUKCKHN-DTWKUNHWSA-N
MW156.22 g/mol
LogP1.49
Rot. Bonds3

About (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol

(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol (PubChem CID 131067453) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol.

Molecular Properties

Compound Name(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol
PubChem CID131067453
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol
SMILESCC(C)=CC[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(10)9(3)6-11-9/h4,8,10H,5-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyQALDQGOOUKCKHN-DTWKUNHWSA-N
XLogP1.49
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2R)-2-methyloxiran-2-yl]propan-1-ol
CID 10909544
(1S,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 98105563
(1R,2R,3R,4S)-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 97032089
(1R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
CID 134895800
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
4-methyl-1-(oxiran-2-yl)pent-3-en-1-ol
CID 23045524
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
(1S,2R)-1-[(2S)-2-methyloxiran-2-yl]propane-1,2-diol
CID 130866295
(3S)-2,6-dimethylhepta-1,5-dien-3-ol
CID 12774566
2-(1-chloroethyl)-2-methyloxirane
CID 15212719
(1R,4E,8E)-5,9,13-trimethyl-1-[(2S)-2-methyloxolan-2-yl]tetradeca-4,8,12-trien-1-ol
CID 118727265
5-chloro-2,6-dimethylocta-2,6-diene
CID 71325447

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol?
The IUPAC name of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol (CID 131067453) is (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol.
What is the SMILES notation for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol?
The canonical SMILES for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol is CC(C)=CC[C@H](O)[C@@]1(C)CO1.
What is the InChIKey of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol?
The InChIKey is QALDQGOOUKCKHN-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)4-5-8(10)9(3)6-11-9/h4,8,10H,5-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol?
(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol has a molecular weight of 156.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pent-3-en-1-ol is sourced from PubChem (CID 131067453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).