(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate

C17H29NO3 — CID 175412346

IUPAC(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate
SMILESC=C(CCCCCC(C)C)C(=O)ON1CCCCCC1=O
InChIInChI=1S/C17H29NO3/c1-14(2)10-6-4-7-11-15(3)17(20)21-18-13-9-5-8-12-16(18)19/h14H,3-13H2,1-2H3
InChIKeyBZWKMFYJWBSLGT-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.01
Rot. Bonds8

About (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate

(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate (PubChem CID 175412346) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate
PubChem CID175412346
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate
SMILESC=C(CCCCCC(C)C)C(=O)ON1CCCCCC1=O
InChIInChI=1S/C17H29NO3/c1-14(2)10-6-4-7-11-15(3)17(20)21-18-13-9-5-8-12-16(18)19/h14H,3-13H2,1-2H3
InChIKeyBZWKMFYJWBSLGT-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-methyl-2-methylidenenonanoate
CID 141066722
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
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CID 134203916
1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863
1-(6-methylheptanoyl)piperidin-3-one
CID 115277157
(2-oxopyrrolidin-1-yl) but-3-enoate
CID 68874665
hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate
CID 118162576
1,8-bis(2-oxoazepan-1-yl)octane-1,8-dione
CID 19994069
16-methyl-2-(16-methylheptadec-1-en-2-yloxy)heptadec-1-ene
CID 18517299
(2-oxopyrrolidin-1-yl) hydrogen carbonate
CID 57473687
11-methyl-1-(2-sulfanylidenepyrrolidin-1-yl)dodecane-1,5-dione
CID 58371214
3-methylbutyl 2-methylideneoctanoate
CID 174563366

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate?
The IUPAC name of (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate (CID 175412346) is (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate.
What is the SMILES notation for (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate?
The canonical SMILES for (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate is C=C(CCCCCC(C)C)C(=O)ON1CCCCCC1=O.
What is the InChIKey of (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate?
The InChIKey is BZWKMFYJWBSLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-14(2)10-6-4-7-11-15(3)17(20)21-18-13-9-5-8-12-16(18)19/h14H,3-13H2,1-2H3.
What are the key properties of (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate?
(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate has a molecular weight of 295.42 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate is sourced from PubChem (CID 175412346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).