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

C19H30O3 — CID 11174258

IUPAC(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
SMILESCCC(=C/[C@H](C)CC=O)/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C
InChIInChI=1S/C19H30O3/c1-6-17(13-15(4)11-12-20)8-9-18-16(5)7-10-19(22-18)21-14(2)3/h7-10,12-16,18-19H,6,11H2,1-5H3/b9-8+,17-13-/t15-,16+,18+,19?/m1/s1
InChIKeyRCIZFDQRKPCVPQ-OWIPGRNQSA-N
MW306.45 g/mol
LogP4.45
Rot. Bonds8

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

(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal (PubChem CID 11174258) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal.

Molecular Properties

Compound Name(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
PubChem CID11174258
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
SMILESCCC(=C/[C@H](C)CC=O)/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C
InChIInChI=1S/C19H30O3/c1-6-17(13-15(4)11-12-20)8-9-18-16(5)7-10-19(22-18)21-14(2)3/h7-10,12-16,18-19H,6,11H2,1-5H3/b9-8+,17-13-/t15-,16+,18+,19?/m1/s1
InChIKeyRCIZFDQRKPCVPQ-OWIPGRNQSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.45
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,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The IUPAC name of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal (CID 11174258) is (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal.
What is the SMILES notation for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The canonical SMILES for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal is CCC(=C/[C@H](C)CC=O)/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C.
What is the InChIKey of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
The InChIKey is RCIZFDQRKPCVPQ-OWIPGRNQSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-17(13-15(4)11-12-20)8-9-18-16(5)7-10-19(22-18)21-14(2)3/h7-10,12-16,18-19H,6,11H2,1-5H3/b9-8+,17-13-/t15-,16+,18+,19?/m1/s1.
What are the key properties of (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal?
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal has a molecular weight of 306.45 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal is sourced from PubChem (CID 11174258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).