(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde

C13H22O3 — CID 54076474

IUPAC(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde
SMILESCCC/C=C\CC[C@H]1C(OC)CO[C@@H]1C=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-12(9-14)16-10-13(11)15-2/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3/b6-5-/t11-,12-,13?/m1/s1
InChIKeyMKBHOUXIVOOBTA-HWIZHXMASA-N
MW226.32 g/mol
LogP2.35
Rot. Bonds7

About (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde

(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde (PubChem CID 54076474) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde
PubChem CID54076474
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde
SMILESCCC/C=C\CC[C@H]1C(OC)CO[C@@H]1C=O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-12(9-14)16-10-13(11)15-2/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3/b6-5-/t11-,12-,13?/m1/s1
InChIKeyMKBHOUXIVOOBTA-HWIZHXMASA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde (CID 54076474) is (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde is CCC/C=C\CC[C@H]1C(OC)CO[C@@H]1C=O.
What is the InChIKey of (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde?
The InChIKey is MKBHOUXIVOOBTA-HWIZHXMASA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-12(9-14)16-10-13(11)15-2/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3/b6-5-/t11-,12-,13?/m1/s1.
What are the key properties of (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde?
(2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(Z)-hept-3-enyl]-4-methoxyoxolane-2-carbaldehyde is sourced from PubChem (CID 54076474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).