(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal

C18H28O3 — CID 100917586

IUPAC(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
SMILESCCC(/C=C/[C@H]1CC=CC(OC(C)C)O1)=C\[C@H](C)CC=O
InChIInChI=1S/C18H28O3/c1-5-16(13-15(4)11-12-19)9-10-17-7-6-8-18(21-17)20-14(2)3/h6,8-10,12-15,17-18H,5,7,11H2,1-4H3/b10-9+,16-13+/t15-,17-,18?/m1/s1
InChIKeyZUYPWGLCQNXUTH-QGVYWOMBSA-N
MW292.42 g/mol
LogP4.20
Rot. Bonds8

About (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal

(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal (PubChem CID 100917586) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal.

Molecular Properties

Compound Name(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
PubChem CID100917586
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
SMILESCCC(/C=C/[C@H]1CC=CC(OC(C)C)O1)=C\[C@H](C)CC=O
InChIInChI=1S/C18H28O3/c1-5-16(13-15(4)11-12-19)9-10-17-7-6-8-18(21-17)20-14(2)3/h6,8-10,12-15,17-18H,5,7,11H2,1-4H3/b10-9+,16-13+/t15-,17-,18?/m1/s1
InChIKeyZUYPWGLCQNXUTH-QGVYWOMBSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.20
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The IUPAC name of (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal (CID 100917586) is (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal.
What is the SMILES notation for (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The canonical SMILES for (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal is CCC(/C=C/[C@H]1CC=CC(OC(C)C)O1)=C\[C@H](C)CC=O.
What is the InChIKey of (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The InChIKey is ZUYPWGLCQNXUTH-QGVYWOMBSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-16(13-15(4)11-12-19)9-10-17-7-6-8-18(21-17)20-14(2)3/h6,8-10,12-15,17-18H,5,7,11H2,1-4H3/b10-9+,16-13+/t15-,17-,18?/m1/s1.
What are the key properties of (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
(3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal has a molecular weight of 292.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E)-5-ethyl-3-methyl-7-[(2R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal is sourced from PubChem (CID 100917586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).