(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal

C14H22O2 — CID 11229795

IUPAC(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C=O)CC=C1C
InChIInChI=1S/C14H22O2/c1-5-13-11(3)6-7-14(16-13)12(4)8-10(2)9-15/h6,8-10,13-14H,5,7H2,1-4H3/b12-8+/t10-,13+,14+/m0/s1
InChIKeyDWWWKMASWNPEAZ-PDUBUMIKSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds4

About (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal

(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal (PubChem CID 11229795) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal.

Molecular Properties

Compound Name(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal
PubChem CID11229795
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C=O)CC=C1C
InChIInChI=1S/C14H22O2/c1-5-13-11(3)6-7-14(16-13)12(4)8-10(2)9-15/h6,8-10,13-14H,5,7H2,1-4H3/b12-8+/t10-,13+,14+/m0/s1
InChIKeyDWWWKMASWNPEAZ-PDUBUMIKSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal?
The IUPAC name of (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal (CID 11229795) is (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal.
What is the SMILES notation for (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal?
The canonical SMILES for (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C=O)CC=C1C.
What is the InChIKey of (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal?
The InChIKey is DWWWKMASWNPEAZ-PDUBUMIKSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-13-11(3)6-7-14(16-13)12(4)8-10(2)9-15/h6,8-10,13-14H,5,7H2,1-4H3/b12-8+/t10-,13+,14+/m0/s1.
What are the key properties of (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal?
(E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal has a molecular weight of 222.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylpent-3-enal is sourced from PubChem (CID 11229795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).