(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione

C20H27NO2 — CID 123809571

IUPAC(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione
SMILESC=C(C)/C=N/C(C)=C(/C=CC)C(=C)C(C)=CC(=O)CCC(C)=O
InChIInChI=1S/C20H27NO2/c1-8-9-20(18(7)21-13-14(2)3)17(6)15(4)12-19(23)11-10-16(5)22/h8-9,12-13H,2,6,10-11H2,1,3-5,7H3/b9-8?,15-12?,20-18-,21-13+
InChIKeyBLPPPSREZFXLJB-JSKXAKBCSA-N
MW313.44 g/mol
LogP4.92
Rot. Bonds9

About (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione

(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione (PubChem CID 123809571) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione.

Molecular Properties

Compound Name(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione
PubChem CID123809571
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione
SMILESC=C(C)/C=N/C(C)=C(/C=CC)C(=C)C(C)=CC(=O)CCC(C)=O
InChIInChI=1S/C20H27NO2/c1-8-9-20(18(7)21-13-14(2)3)17(6)15(4)12-19(23)11-10-16(5)22/h8-9,12-13H,2,6,10-11H2,1,3-5,7H3/b9-8?,15-12?,20-18-,21-13+
InChIKeyBLPPPSREZFXLJB-JSKXAKBCSA-N
XLogP4.92
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione?
The IUPAC name of (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione (CID 123809571) is (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione.
What is the SMILES notation for (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione?
The canonical SMILES for (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione is C=C(C)/C=N/C(C)=C(/C=CC)C(=C)C(C)=CC(=O)CCC(C)=O.
What is the InChIKey of (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione?
The InChIKey is BLPPPSREZFXLJB-JSKXAKBCSA-N. The full InChI is InChI=1S/C20H27NO2/c1-8-9-20(18(7)21-13-14(2)3)17(6)15(4)12-19(23)11-10-16(5)22/h8-9,12-13H,2,6,10-11H2,1,3-5,7H3/b9-8?,15-12?,20-18-,21-13+.
What are the key properties of (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione?
(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione has a molecular weight of 313.44 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione is sourced from PubChem (CID 123809571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).