(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane

C20H32O — CID 142848737

IUPAC(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane
SMILESCC.CCCC(C)/C(C)=C/C=C(\C)C(=O)C1=CCCC=C1
InChIInChI=1S/C18H26O.C2H6/c1-5-9-14(2)15(3)12-13-16(4)18(19)17-10-7-6-8-11-17;1-2/h7,10-14H,5-6,8-9H2,1-4H3;1-2H3/b15-12+,16-13+;
InChIKeyUUVPGBSVIVMMAE-WYGWYXPLSA-N
MW288.48 g/mol
LogP6.19
Rot. Bonds6

About (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane

(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane (PubChem CID 142848737) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane.

Molecular Properties

Compound Name(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane
PubChem CID142848737
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane
SMILESCC.CCCC(C)/C(C)=C/C=C(\C)C(=O)C1=CCCC=C1
InChIInChI=1S/C18H26O.C2H6/c1-5-9-14(2)15(3)12-13-16(4)18(19)17-10-7-6-8-11-17;1-2/h7,10-14H,5-6,8-9H2,1-4H3;1-2H3/b15-12+,16-13+;
InChIKeyUUVPGBSVIVMMAE-WYGWYXPLSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane?
The IUPAC name of (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane (CID 142848737) is (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane.
What is the SMILES notation for (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane?
The canonical SMILES for (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane is CC.CCCC(C)/C(C)=C/C=C(\C)C(=O)C1=CCCC=C1.
What is the InChIKey of (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane?
The InChIKey is UUVPGBSVIVMMAE-WYGWYXPLSA-N. The full InChI is InChI=1S/C18H26O.C2H6/c1-5-9-14(2)15(3)12-13-16(4)18(19)17-10-7-6-8-11-17;1-2/h7,10-14H,5-6,8-9H2,1-4H3;1-2H3/b15-12+,16-13+;.
What are the key properties of (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane?
(2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane has a molecular weight of 288.48 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-cyclohexa-1,5-dien-1-yl-2,5,6-trimethylnona-2,4-dien-1-one;ethane is sourced from PubChem (CID 142848737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).