(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

C20H28O3 — CID 5466638

IUPAC(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CCc1ccoc1)C(=O)O
InChIInChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12-
InChIKeyUKHQJOTZHQQZBX-BAOHTXIFSA-N
MW316.44 g/mol
LogP5.70
Rot. Bonds10

About (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid (PubChem CID 5466638) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
PubChem CID5466638
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CCc1ccoc1)C(=O)O
InChIInChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12-
InChIKeyUKHQJOTZHQQZBX-BAOHTXIFSA-N
XLogP5.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The IUPAC name of (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid (CID 5466638) is (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid.
What is the SMILES notation for (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The canonical SMILES for (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid is CC(C)=CCC/C(=C/CC/C(C)=C/CCc1ccoc1)C(=O)O.
What is the InChIKey of (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The InChIKey is UKHQJOTZHQQZBX-BAOHTXIFSA-N. The full InChI is InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12-.
What are the key properties of (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
(2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid is sourced from PubChem (CID 5466638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).