(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol

C9H16O2 — CID 141376264

IUPAC(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol
SMILESC/C=C/[C@@H]1[C@@H](O)OCC1(C)C
InChIInChI=1S/C9H16O2/c1-4-5-7-8(10)11-6-9(7,2)3/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyFCQUHUYIVCRELK-VWFQECGMSA-N
MW156.22 g/mol
LogP1.55
Rot. Bonds1

About (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol

(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol (PubChem CID 141376264) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol.

Molecular Properties

Compound Name(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol
PubChem CID141376264
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol
SMILESC/C=C/[C@@H]1[C@@H](O)OCC1(C)C
InChIInChI=1S/C9H16O2/c1-4-5-7-8(10)11-6-9(7,2)3/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyFCQUHUYIVCRELK-VWFQECGMSA-N
XLogP1.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methoxy-4,4-dimethyloxolan-2-ol
CID 45082816
(3R)-3-hydroxy-4,4-dimethyloxolane-2-carbaldehyde
CID 174638920
(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane
CID 98572257
[(1R,3S)-2,2-dimethyl-3-prop-1-enylcyclopropyl]methanol
CID 54290463
4-[(E)-prop-1-enyl]cyclohexan-1-ol
CID 14498680
(6R,7R,8S)-8-[(Z)-prop-1-enyl]-4-azaspiro[2.5]octane-6,7-diol
CID 118199716
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
2-[(E)-prop-1-enyl]oxolane
CID 12508233
2,2-dimethyl-3-prop-1-enylbicyclo[2.2.1]heptane
CID 73188469
4,4,8,8,12,12-hexamethyl-2,6,10-trioxa-13-azatricyclo[7.3.1.05,13]tridecane
CID 11821655
3,3-dimethyl-2-(2-methylpropyl)oxetane
CID 171398553
2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol?
The IUPAC name of (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol (CID 141376264) is (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol.
What is the SMILES notation for (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol?
The canonical SMILES for (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol is C/C=C/[C@@H]1[C@@H](O)OCC1(C)C.
What is the InChIKey of (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol?
The InChIKey is FCQUHUYIVCRELK-VWFQECGMSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-7-8(10)11-6-9(7,2)3/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1.
What are the key properties of (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol?
(2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol has a molecular weight of 156.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4-dimethyl-3-[(E)-prop-1-enyl]oxolan-2-ol is sourced from PubChem (CID 141376264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).