(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal

C19H32O3 — CID 134319322

IUPAC(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal
SMILESCCC(=C/C/C(=C/[C@H](C)CC(C)C)OC)/C(CC=O)=C(\C)O
InChIInChI=1S/C19H32O3/c1-7-17(19(10-11-20)16(5)21)8-9-18(22-6)13-15(4)12-14(2)3/h8,11,13-15,21H,7,9-10,12H2,1-6H3/b17-8-,18-13-,19-16+/t15-/m1/s1
InChIKeyUSIGOJLFRWPFRJ-CBCQSITASA-N
MW308.46 g/mol
LogP5.35
Rot. Bonds10

About (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal

(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal (PubChem CID 134319322) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal.

Molecular Properties

Compound Name(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal
PubChem CID134319322
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal
SMILESCCC(=C/C/C(=C/[C@H](C)CC(C)C)OC)/C(CC=O)=C(\C)O
InChIInChI=1S/C19H32O3/c1-7-17(19(10-11-20)16(5)21)8-9-18(22-6)13-15(4)12-14(2)3/h8,11,13-15,21H,7,9-10,12H2,1-6H3/b17-8-,18-13-,19-16+/t15-/m1/s1
InChIKeyUSIGOJLFRWPFRJ-CBCQSITASA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal?
The IUPAC name of (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal (CID 134319322) is (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal.
What is the SMILES notation for (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal?
The canonical SMILES for (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal is CCC(=C/C/C(=C/[C@H](C)CC(C)C)OC)/C(CC=O)=C(\C)O.
What is the InChIKey of (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal?
The InChIKey is USIGOJLFRWPFRJ-CBCQSITASA-N. The full InChI is InChI=1S/C19H32O3/c1-7-17(19(10-11-20)16(5)21)8-9-18(22-6)13-15(4)12-14(2)3/h8,11,13-15,21H,7,9-10,12H2,1-6H3/b17-8-,18-13-,19-16+/t15-/m1/s1.
What are the key properties of (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal?
(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal has a molecular weight of 308.46 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal is sourced from PubChem (CID 134319322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).