6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane

C26H47NO — CID 142050554

IUPAC6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane
SMILESC=C/C=C\C1=C(C)N(C)C(=O)C(C)C(C=C)=C1/C=C\C.CC.CC.CC.CC
InChIInChI=1S/C18H23NO.4C2H6/c1-7-10-12-16-14(5)19(6)18(20)13(4)15(9-3)17(16)11-8-2;4*1-2/h7-13H,1,3H2,2,4-6H3;4*1-2H3/b11-8-,12-10-;;;;
InChIKeyGVJLFCHFSFVWJK-JSVSETHCSA-N
MW389.67 g/mol
LogP8.27
Rot. Bonds4

About 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane

6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane (PubChem CID 142050554) has the molecular formula C26H47NO and a molecular weight of 389.67 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane
PubChem CID142050554
Molecular FormulaC26H47NO
Molecular Weight389.67 g/mol
Exact Mass389.37
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane
SMILESC=C/C=C\C1=C(C)N(C)C(=O)C(C)C(C=C)=C1/C=C\C.CC.CC.CC.CC
InChIInChI=1S/C18H23NO.4C2H6/c1-7-10-12-16-14(5)19(6)18(20)13(4)15(9-3)17(16)11-8-2;4*1-2/h7-13H,1,3H2,2,4-6H3;4*1-2H3/b11-8-,12-10-;;;;
InChIKeyGVJLFCHFSFVWJK-JSVSETHCSA-N
XLogP8.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane (CID 142050554) is 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane is C=C/C=C\C1=C(C)N(C)C(=O)C(C)C(C=C)=C1/C=C\C.CC.CC.CC.CC.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane?
The InChIKey is GVJLFCHFSFVWJK-JSVSETHCSA-N. The full InChI is InChI=1S/C18H23NO.4C2H6/c1-7-10-12-16-14(5)19(6)18(20)13(4)15(9-3)17(16)11-8-2;4*1-2/h7-13H,1,3H2,2,4-6H3;4*1-2H3/b11-8-,12-10-;;;;.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane?
6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane has a molecular weight of 389.67 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane is sourced from PubChem (CID 142050554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).