5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

C20H27NO2 — CID 167109489

IUPAC5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES[H]/N=C(\C)[C@@H]1CCC(C)=C[C@H]1C1=C(C)C(=O)C(CCCC)=CC1=O
InChIInChI=1S/C20H27NO2/c1-5-6-7-15-11-18(22)19(13(3)20(15)23)17-10-12(2)8-9-16(17)14(4)21/h10-11,16-17,21H,5-9H2,1-4H3/b21-14+/t16-,17+/m0/s1
InChIKeyGYSZACFCRVBIRA-AMOAMQNHSA-N
MW313.44 g/mol
LogP4.58
Rot. Bonds5

About 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 167109489) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID167109489
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES[H]/N=C(\C)[C@@H]1CCC(C)=C[C@H]1C1=C(C)C(=O)C(CCCC)=CC1=O
InChIInChI=1S/C20H27NO2/c1-5-6-7-15-11-18(22)19(13(3)20(15)23)17-10-12(2)8-9-16(17)14(4)21/h10-11,16-17,21H,5-9H2,1-4H3/b21-14+/t16-,17+/m0/s1
InChIKeyGYSZACFCRVBIRA-AMOAMQNHSA-N
XLogP4.58
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione (CID 167109489) is 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione is [H]/N=C(\C)[C@@H]1CCC(C)=C[C@H]1C1=C(C)C(=O)C(CCCC)=CC1=O.
What is the InChIKey of 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GYSZACFCRVBIRA-AMOAMQNHSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-6-7-15-11-18(22)19(13(3)20(15)23)17-10-12(2)8-9-16(17)14(4)21/h10-11,16-17,21H,5-9H2,1-4H3/b21-14+/t16-,17+/m0/s1.
What are the key properties of 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione?
5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 313.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 167109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).