2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C16H14O4 — CID 2729491

IUPAC2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=CC1=O
InChIInChI=1S/C16H14O4/c1-10-7-16(20)12(9-15(10)19)4-2-3-11-8-13(17)5-6-14(11)18/h5-9H,2-4H2,1H3
InChIKeyBULRZBNBKOWTDS-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.82
Rot. Bonds4

About 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2729491) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID2729491
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=CC1=O
InChIInChI=1S/C16H14O4/c1-10-7-16(20)12(9-15(10)19)4-2-3-11-8-13(17)5-6-14(11)18/h5-9H,2-4H2,1H3
InChIKeyBULRZBNBKOWTDS-UHFFFAOYSA-N
XLogP1.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 2729491) is 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=CC1=O.
What is the InChIKey of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BULRZBNBKOWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-7-16(20)12(9-15(10)19)4-2-3-11-8-13(17)5-6-14(11)18/h5-9H,2-4H2,1H3.
What are the key properties of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).