3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal

C12H20O2 — CID 102279319

IUPAC3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal
SMILESC=CC[C@H]1OC(C)(C)C[C@@H]1CCC=O
InChIInChI=1S/C12H20O2/c1-4-6-11-10(7-5-8-13)9-12(2,3)14-11/h4,8,10-11H,1,5-7,9H2,2-3H3/t10-,11+/m0/s1
InChIKeyQCCYRQCCSSANFW-WDEREUQCSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds5

About 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal

3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal (PubChem CID 102279319) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal.

Molecular Properties

Compound Name3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal
PubChem CID102279319
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal
SMILESC=CC[C@H]1OC(C)(C)C[C@@H]1CCC=O
InChIInChI=1S/C12H20O2/c1-4-6-11-10(7-5-8-13)9-12(2,3)14-11/h4,8,10-11H,1,5-7,9H2,2-3H3/t10-,11+/m0/s1
InChIKeyQCCYRQCCSSANFW-WDEREUQCSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone
CID 10877766
4,5-Bis(but-2-enyl)oxolane-2-carbaldehyde
CID 74070063
5,5-Bis(but-2-enyl)oxolane-2-carbaldehyde
CID 91487558
2-Methyl-5-propan-2-yloxynon-8-enal
CID 139996371
5-[(Z)-but-2-enyl]-5-[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 140151173
(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal
CID 11160135
2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde
CID 11564562
3-[(2R,3S)-3-ethenyloxolan-2-yl]propanal
CID 15526531
4,5-bis[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 23619806
1-[(2R,3R,5R)-3-methyl-5-prop-2-enyloxolan-2-yl]ethanone
CID 53386491
2-(3,3-Dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl)acetaldehyde
CID 73008864
3-[(2S,3R)-3-ethenyloxolan-2-yl]propanal
CID 101060562

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal?
The IUPAC name of 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal (CID 102279319) is 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal.
What is the SMILES notation for 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal?
The canonical SMILES for 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal is C=CC[C@H]1OC(C)(C)C[C@@H]1CCC=O.
What is the InChIKey of 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal?
The InChIKey is QCCYRQCCSSANFW-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-11-10(7-5-8-13)9-12(2,3)14-11/h4,8,10-11H,1,5-7,9H2,2-3H3/t10-,11+/m0/s1.
What are the key properties of 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal?
3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal has a molecular weight of 196.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-5,5-dimethyl-2-prop-2-enyloxolan-3-yl]propanal is sourced from PubChem (CID 102279319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).