2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione

C11H10O2 — CID 146361044

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C/C=C\C1=C(C)C(=O)C=CC1=O
InChIInChI=1S/C11H10O2/c1-3-4-5-9-8(2)10(12)6-7-11(9)13/h3-7H,1H2,2H3/b5-4-
InChIKeyJDNMWTXOBSHDQR-PLNGDYQASA-N
MW174.20 g/mol
LogP1.75
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 146361044) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID146361044
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C/C=C\C1=C(C)C(=O)C=CC1=O
InChIInChI=1S/C11H10O2/c1-3-4-5-9-8(2)10(12)6-7-11(9)13/h3-7H,1H2,2H3/b5-4-
InChIKeyJDNMWTXOBSHDQR-PLNGDYQASA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione (CID 146361044) is 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione is C=C/C=C\C1=C(C)C(=O)C=CC1=O.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JDNMWTXOBSHDQR-PLNGDYQASA-N. The full InChI is InChI=1S/C11H10O2/c1-3-4-5-9-8(2)10(12)6-7-11(9)13/h3-7H,1H2,2H3/b5-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 174.20 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146361044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).