2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C24H36O4 — CID 121285151

IUPAC2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)C(C)OC
InChIInChI=1S/C24H36O4/c1-7-8-9-10-11-12-13-14-20(24(27)19(5)28-6)15-21-18(4)22(25)16(2)17(3)23(21)26/h15,19H,7-14H2,1-6H3
InChIKeyPZDNDRIUXSLYGO-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.46
Rot. Bonds12

About 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 121285151) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID121285151
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)C(C)OC
InChIInChI=1S/C24H36O4/c1-7-8-9-10-11-12-13-14-20(24(27)19(5)28-6)15-21-18(4)22(25)16(2)17(3)23(21)26/h15,19H,7-14H2,1-6H3
InChIKeyPZDNDRIUXSLYGO-UHFFFAOYSA-N
XLogP5.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 121285151) is 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)C(C)OC.
What is the InChIKey of 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PZDNDRIUXSLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-7-8-9-10-11-12-13-14-20(24(27)19(5)28-6)15-21-18(4)22(25)16(2)17(3)23(21)26/h15,19H,7-14H2,1-6H3.
What are the key properties of 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 388.55 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 121285151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).