(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid

C18H26O3 — CID 89316554

IUPAC(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid
SMILESC/C=C\C(C)=C\C(=C/C=C(C)/C=C(\C)OC)C(C)C(=O)O
InChIInChI=1S/C18H26O3/c1-7-8-13(2)12-17(16(5)18(19)20)10-9-14(3)11-15(4)21-6/h7-12,16H,1-6H3,(H,19,20)/b8-7-,13-12+,14-9+,15-11+,17-10+
InChIKeyNLBJADJEJNFYFQ-OQXVQQCFSA-N
MW290.40 g/mol
LogP4.65
Rot. Bonds7

About (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid

(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid (PubChem CID 89316554) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid.

Molecular Properties

Compound Name(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid
PubChem CID89316554
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid
SMILESC/C=C\C(C)=C\C(=C/C=C(C)/C=C(\C)OC)C(C)C(=O)O
InChIInChI=1S/C18H26O3/c1-7-8-13(2)12-17(16(5)18(19)20)10-9-14(3)11-15(4)21-6/h7-12,16H,1-6H3,(H,19,20)/b8-7-,13-12+,14-9+,15-11+,17-10+
InChIKeyNLBJADJEJNFYFQ-OQXVQQCFSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid?
The IUPAC name of (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid (CID 89316554) is (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid.
What is the SMILES notation for (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid?
The canonical SMILES for (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid is C/C=C\C(C)=C\C(=C/C=C(C)/C=C(\C)OC)C(C)C(=O)O.
What is the InChIKey of (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid?
The InChIKey is NLBJADJEJNFYFQ-OQXVQQCFSA-N. The full InChI is InChI=1S/C18H26O3/c1-7-8-13(2)12-17(16(5)18(19)20)10-9-14(3)11-15(4)21-6/h7-12,16H,1-6H3,(H,19,20)/b8-7-,13-12+,14-9+,15-11+,17-10+.
What are the key properties of (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid?
(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid is sourced from PubChem (CID 89316554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).