5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione

C20H28O3 — CID 91458949

IUPAC5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione
SMILESC=CC=C(C(=O)C(C)=O)C(=CC=C(C)CC)C(=C)OCCCC
InChIInChI=1S/C20H28O3/c1-7-10-14-23-17(6)18(13-12-15(4)9-3)19(11-8-2)20(22)16(5)21/h8,11-13H,2,6-7,9-10,14H2,1,3-5H3
InChIKeyQNLFJQQDSOJIQB-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.87
Rot. Bonds11

About 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione

5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione (PubChem CID 91458949) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione.

Molecular Properties

Compound Name5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione
PubChem CID91458949
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione
SMILESC=CC=C(C(=O)C(C)=O)C(=CC=C(C)CC)C(=C)OCCCC
InChIInChI=1S/C20H28O3/c1-7-10-14-23-17(6)18(13-12-15(4)9-3)19(11-8-2)20(22)16(5)21/h8,11-13H,2,6-7,9-10,14H2,1,3-5H3
InChIKeyQNLFJQQDSOJIQB-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione?
The IUPAC name of 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione (CID 91458949) is 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione.
What is the SMILES notation for 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione?
The canonical SMILES for 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione is C=CC=C(C(=O)C(C)=O)C(=CC=C(C)CC)C(=C)OCCCC.
What is the InChIKey of 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione?
The InChIKey is QNLFJQQDSOJIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-10-14-23-17(6)18(13-12-15(4)9-3)19(11-8-2)20(22)16(5)21/h8,11-13H,2,6-7,9-10,14H2,1,3-5H3.
What are the key properties of 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione?
5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione has a molecular weight of 316.44 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethenyl)-8-methyl-4-prop-2-enylidenedeca-5,7-diene-2,3-dione is sourced from PubChem (CID 91458949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).