(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate

C25H38O5 — CID 20980936

IUPAC(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCCC=CC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h17-18H,5-16H2,1-4H3
InChIKeyPPMOPTCNTOMPNG-UHFFFAOYSA-N
MW418.57 g/mol
LogP6.13
Rot. Bonds15

About (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate

(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 20980936) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID20980936
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCCC=CC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h17-18H,5-16H2,1-4H3
InChIKeyPPMOPTCNTOMPNG-UHFFFAOYSA-N
XLogP6.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate (CID 20980936) is (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate is CCCCCCCCCCCCCC=CC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O.
What is the InChIKey of (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is PPMOPTCNTOMPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h17-18H,5-16H2,1-4H3.
What are the key properties of (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate?
(4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 418.57 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-1-enylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 20980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).