methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one

C23H42N2O2 — CID 158173582

IUPACmethane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one
SMILESC.C=CCCC[C@@H]1CCCCC(=O)N1.C=CCCC[C@H]1CCCCC(=O)N1
InChIInChI=1S/2C11H19NO.CH4/c2*1-2-3-4-7-10-8-5-6-9-11(13)12-10;/h2*2,10H,1,3-9H2,(H,12,13);1H4/t2*10-;/m10./s1
InChIKeyFXSZDECLKJFRCK-DKWNGVGWSA-N
MW378.60 g/mol
LogP5.44
Rot. Bonds8

About methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one

methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one (PubChem CID 158173582) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one.

Molecular Properties

Compound Namemethane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one
PubChem CID158173582
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Namemethane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one
SMILESC.C=CCCC[C@@H]1CCCCC(=O)N1.C=CCCC[C@H]1CCCCC(=O)N1
InChIInChI=1S/2C11H19NO.CH4/c2*1-2-3-4-7-10-8-5-6-9-11(13)12-10;/h2*2,10H,1,3-9H2,(H,12,13);1H4/t2*10-;/m10./s1
InChIKeyFXSZDECLKJFRCK-DKWNGVGWSA-N
XLogP5.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-7-oxoazepan-2-yl]ethylazanium
CID 6936883
2,6-bis(pent-4-enyl)piperidine
CID 592267
(2S,6R)-2,6-bis(pent-4-enyl)piperidine
CID 14680292
4-[(2R)-5-oxopyrrolidin-2-yl]butanal
CID 11423711
6-(4-aminobutyl)piperidin-2-one
CID 19019647
amino 5-(7-oxoazepan-2-yl)pentanoate
CID 54082165
2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
CID 72661962
2-hept-6-enylpiperidine
CID 107010178
azonan-2-one;6-heptylpiperidin-2-one
CID 70430159
6-(iodomethyl)piperidin-2-one
CID 10933573
2-hept-6-enylcyclopentan-1-one
CID 107007757
5-(2-aminoethyl)pyrrolidin-2-one;dihydrochloride
CID 171329412

Frequently Asked Questions

What is the IUPAC name of methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one?
The IUPAC name of methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one (CID 158173582) is methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one.
What is the SMILES notation for methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one?
The canonical SMILES for methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one is C.C=CCCC[C@@H]1CCCCC(=O)N1.C=CCCC[C@H]1CCCCC(=O)N1.
What is the InChIKey of methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one?
The InChIKey is FXSZDECLKJFRCK-DKWNGVGWSA-N. The full InChI is InChI=1S/2C11H19NO.CH4/c2*1-2-3-4-7-10-8-5-6-9-11(13)12-10;/h2*2,10H,1,3-9H2,(H,12,13);1H4/t2*10-;/m10./s1.
What are the key properties of methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one?
methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one has a molecular weight of 378.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one is sourced from PubChem (CID 158173582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).