1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one

C81H152N6O10 — CID 158138432

IUPAC1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
SMILESCCCCCCCCCCCCN1CCCCCC1=O.CCCCCCCCCCN1CCCCCC1=O.CCCCCCCCN1CCCCCC1=O.CCCCCCN1CCCCCC1=O.CCOC(=O)CCN1CCCCCC1=O.CCOC(=O)CN1CCCCCC1=O
InChIInChI=1S/C18H35NO.C16H31NO.C14H27NO.C12H23NO.C11H19NO3.C10H17NO3/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20;1-2-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)18;1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16;1-2-3-4-7-10-13-11-8-5-6-9-12(13)14;1-2-15-11(14)7-9-12-8-5-3-4-6-10(12)13;1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-17H2,1H3;2-15H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3;2-8H2,1H3
InChIKeyFTQICOONCHFJKX-UHFFFAOYSA-N
MW1370.14 g/mol
LogP18.85
Rot. Bonds39

About 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one

1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one (PubChem CID 158138432) has the molecular formula C81H152N6O10 and a molecular weight of 1370.14 g/mol. Its IUPAC name is 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one.

Molecular Properties

Compound Name1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
PubChem CID158138432
Molecular FormulaC81H152N6O10
Molecular Weight1370.14 g/mol
Exact Mass1369.16
IUPAC Name1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
SMILESCCCCCCCCCCCCN1CCCCCC1=O.CCCCCCCCCCN1CCCCCC1=O.CCCCCCCCN1CCCCCC1=O.CCCCCCN1CCCCCC1=O.CCOC(=O)CCN1CCCCCC1=O.CCOC(=O)CN1CCCCCC1=O
InChIInChI=1S/C18H35NO.C16H31NO.C14H27NO.C12H23NO.C11H19NO3.C10H17NO3/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20;1-2-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)18;1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16;1-2-3-4-7-10-13-11-8-5-6-9-12(13)14;1-2-15-11(14)7-9-12-8-5-3-4-6-10(12)13;1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-17H2,1H3;2-15H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3;2-8H2,1H3
InChIKeyFTQICOONCHFJKX-UHFFFAOYSA-N
XLogP18.85
TPSA174.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.14
LogP ≤ 518.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
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1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
10-(2-ethoxy-2-oxoethyl)-9,13-dioxo-1-oxa-3,10-diazacyclotridecane-3-carboxylic acid
CID 142957536
ethyl 2-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]acetate
CID 21311677
3-(2-oxopiperidin-1-yl)propyl 3-(methylamino)propanoate
CID 70824820

Frequently Asked Questions

What is the IUPAC name of 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one?
The IUPAC name of 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one (CID 158138432) is 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one.
What is the SMILES notation for 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one?
The canonical SMILES for 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one is CCCCCCCCCCCCN1CCCCCC1=O.CCCCCCCCCCN1CCCCCC1=O.CCCCCCCCN1CCCCCC1=O.CCCCCCN1CCCCCC1=O.CCOC(=O)CCN1CCCCCC1=O.CCOC(=O)CN1CCCCCC1=O.
What is the InChIKey of 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one?
The InChIKey is FTQICOONCHFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO.C16H31NO.C14H27NO.C12H23NO.C11H19NO3.C10H17NO3/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20;1-2-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(17)18;1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16;1-2-3-4-7-10-13-11-8-5-6-9-12(13)14;1-2-15-11(14)7-9-12-8-5-3-4-6-10(12)13;1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-17H2,1H3;2-15H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3;2-8H2,1H3.
What are the key properties of 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one?
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one has a molecular weight of 1370.14 g/mol, XLogP of 18.85, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one is sourced from PubChem (CID 158138432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).