butyl 2-methyl-3-nitrosooxyundec-2-enoate

C16H29NO4 — CID 174801157

IUPACbutyl 2-methyl-3-nitrosooxyundec-2-enoate
SMILESCCCCCCCCC(ON=O)=C(C)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-4-6-8-9-10-11-12-15(21-17-19)14(3)16(18)20-13-7-5-2/h4-13H2,1-3H3
InChIKeyNRUGSROHTNRHOZ-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.05
Rot. Bonds13

About butyl 2-methyl-3-nitrosooxyundec-2-enoate

butyl 2-methyl-3-nitrosooxyundec-2-enoate (PubChem CID 174801157) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is butyl 2-methyl-3-nitrosooxyundec-2-enoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-nitrosooxyundec-2-enoate
PubChem CID174801157
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namebutyl 2-methyl-3-nitrosooxyundec-2-enoate
SMILESCCCCCCCCC(ON=O)=C(C)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-4-6-8-9-10-11-12-15(21-17-19)14(3)16(18)20-13-7-5-2/h4-13H2,1-3H3
InChIKeyNRUGSROHTNRHOZ-UHFFFAOYSA-N
XLogP5.05
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-nitrosooxyundec-2-enoate?
The IUPAC name of butyl 2-methyl-3-nitrosooxyundec-2-enoate (CID 174801157) is butyl 2-methyl-3-nitrosooxyundec-2-enoate.
What is the SMILES notation for butyl 2-methyl-3-nitrosooxyundec-2-enoate?
The canonical SMILES for butyl 2-methyl-3-nitrosooxyundec-2-enoate is CCCCCCCCC(ON=O)=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methyl-3-nitrosooxyundec-2-enoate?
The InChIKey is NRUGSROHTNRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-6-8-9-10-11-12-15(21-17-19)14(3)16(18)20-13-7-5-2/h4-13H2,1-3H3.
What are the key properties of butyl 2-methyl-3-nitrosooxyundec-2-enoate?
butyl 2-methyl-3-nitrosooxyundec-2-enoate has a molecular weight of 299.41 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-nitrosooxyundec-2-enoate is sourced from PubChem (CID 174801157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).