(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal

C14H22O2 — CID 170209847

IUPAC(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal
SMILESC=CC/C(=C\C(=C/C)OC)CC(C)CC=O
InChIInChI=1S/C14H22O2/c1-5-7-13(10-12(3)8-9-15)11-14(6-2)16-4/h5-6,9,11-12H,1,7-8,10H2,2-4H3/b13-11+,14-6+
InChIKeyUKPRCTNSQCPVPZ-LGIZEKQVSA-N
MW222.33 g/mol
LogP3.65
Rot. Bonds8

About (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal

(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal (PubChem CID 170209847) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal.

Molecular Properties

Compound Name(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal
PubChem CID170209847
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal
SMILESC=CC/C(=C\C(=C/C)OC)CC(C)CC=O
InChIInChI=1S/C14H22O2/c1-5-7-13(10-12(3)8-9-15)11-14(6-2)16-4/h5-6,9,11-12H,1,7-8,10H2,2-4H3/b13-11+,14-6+
InChIKeyUKPRCTNSQCPVPZ-LGIZEKQVSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal?
The IUPAC name of (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal (CID 170209847) is (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal.
What is the SMILES notation for (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal?
The canonical SMILES for (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal is C=CC/C(=C\C(=C/C)OC)CC(C)CC=O.
What is the InChIKey of (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal?
The InChIKey is UKPRCTNSQCPVPZ-LGIZEKQVSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-13(10-12(3)8-9-15)11-14(6-2)16-4/h5-6,9,11-12H,1,7-8,10H2,2-4H3/b13-11+,14-6+.
What are the key properties of (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal?
(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal has a molecular weight of 222.33 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal is sourced from PubChem (CID 170209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).