(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate

C18H21O3- — CID 23349115

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate
SMILESCC(/C=C/c1c(C)oc(C)c1C)=C\C=C\C(C)=C\C(=O)[O-]
InChIInChI=1S/C18H22O3/c1-12(7-6-8-13(2)11-18(19)20)9-10-17-14(3)15(4)21-16(17)5/h6-11H,1-5H3,(H,19,20)/p-1/b8-6+,10-9+,12-7+,13-11+
InChIKeyRKRHMNXFKCKZKE-LSDCWDEASA-M
MW285.36 g/mol
LogP3.42
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate (PubChem CID 23349115) has the molecular formula C18H21O3- and a molecular weight of 285.36 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate
PubChem CID23349115
Molecular FormulaC18H21O3-
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate
SMILESCC(/C=C/c1c(C)oc(C)c1C)=C\C=C\C(C)=C\C(=O)[O-]
InChIInChI=1S/C18H22O3/c1-12(7-6-8-13(2)11-18(19)20)9-10-17-14(3)15(4)21-16(17)5/h6-11H,1-5H3,(H,19,20)/p-1/b8-6+,10-9+,12-7+,13-11+
InChIKeyRKRHMNXFKCKZKE-LSDCWDEASA-M
XLogP3.42
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate (CID 23349115) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate is CC(/C=C/c1c(C)oc(C)c1C)=C\C=C\C(C)=C\C(=O)[O-].
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is RKRHMNXFKCKZKE-LSDCWDEASA-M. The full InChI is InChI=1S/C18H22O3/c1-12(7-6-8-13(2)11-18(19)20)9-10-17-14(3)15(4)21-16(17)5/h6-11H,1-5H3,(H,19,20)/p-1/b8-6+,10-9+,12-7+,13-11+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 285.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,5-trimethylfuran-3-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 23349115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).