2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide

C20H31NO4 — CID 57121466

IUPAC2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide
SMILESCC(C)=CCC(=O)C(C)CCC[C@]1(C)OCC(=CC(N)=O)CCC1=O
InChIInChI=1S/C20H31NO4/c1-14(2)7-9-17(22)15(3)6-5-11-20(4)18(23)10-8-16(13-25-20)12-19(21)24/h7,12,15H,5-6,8-11,13H2,1-4H3,(H2,21,24)/t15?,20-/m0/s1
InChIKeyYUEKPCGACOZLLU-MBABXSBOSA-N
MW349.47 g/mol
LogP3.27
Rot. Bonds8

About 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide

2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide (PubChem CID 57121466) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide.

Molecular Properties

Compound Name2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide
PubChem CID57121466
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide
SMILESCC(C)=CCC(=O)C(C)CCC[C@]1(C)OCC(=CC(N)=O)CCC1=O
InChIInChI=1S/C20H31NO4/c1-14(2)7-9-17(22)15(3)6-5-11-20(4)18(23)10-8-16(13-25-20)12-19(21)24/h7,12,15H,5-6,8-11,13H2,1-4H3,(H2,21,24)/t15?,20-/m0/s1
InChIKeyYUEKPCGACOZLLU-MBABXSBOSA-N
XLogP3.27
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide?
The IUPAC name of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide (CID 57121466) is 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide.
What is the SMILES notation for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide?
The canonical SMILES for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide is CC(C)=CCC(=O)C(C)CCC[C@]1(C)OCC(=CC(N)=O)CCC1=O.
What is the InChIKey of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide?
The InChIKey is YUEKPCGACOZLLU-MBABXSBOSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)7-9-17(22)15(3)6-5-11-20(4)18(23)10-8-16(13-25-20)12-19(21)24/h7,12,15H,5-6,8-11,13H2,1-4H3,(H2,21,24)/t15?,20-/m0/s1.
What are the key properties of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide?
2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide has a molecular weight of 349.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetamide is sourced from PubChem (CID 57121466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).