ethyl 2-methylidene-4-nitro-7-oxooctanoate

C11H17NO5 — CID 15496761

IUPACethyl 2-methylidene-4-nitro-7-oxooctanoate
SMILESC=C(CC(CCC(C)=O)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-17-11(14)8(2)7-10(12(15)16)6-5-9(3)13/h10H,2,4-7H2,1,3H3
InChIKeyPYFBRUUXPBHFSR-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.51
Rot. Bonds8

About ethyl 2-methylidene-4-nitro-7-oxooctanoate

ethyl 2-methylidene-4-nitro-7-oxooctanoate (PubChem CID 15496761) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitro-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitro-7-oxooctanoate
PubChem CID15496761
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 2-methylidene-4-nitro-7-oxooctanoate
SMILESC=C(CC(CCC(C)=O)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-17-11(14)8(2)7-10(12(15)16)6-5-9(3)13/h10H,2,4-7H2,1,3H3
InChIKeyPYFBRUUXPBHFSR-UHFFFAOYSA-N
XLogP1.51
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitrooctane-2,7-dione
CID 11019598
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
ethyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 67882893
ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830
ethyl 4-(difluoromethyl)-2-methylidenehexanoate
CID 89232660
diethyl 2-(dimethylamino)-4-methylidenepentanedioate
CID 121012578
6-nitro-9-oxodecanoic acid
CID 10609542
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
ethyl 2-methylprop-2-enoate
CID 130475774
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
methyl 4-nitroheptanoate
CID 11957850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitro-7-oxooctanoate?
The IUPAC name of ethyl 2-methylidene-4-nitro-7-oxooctanoate (CID 15496761) is ethyl 2-methylidene-4-nitro-7-oxooctanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitro-7-oxooctanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitro-7-oxooctanoate is C=C(CC(CCC(C)=O)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitro-7-oxooctanoate?
The InChIKey is PYFBRUUXPBHFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-17-11(14)8(2)7-10(12(15)16)6-5-9(3)13/h10H,2,4-7H2,1,3H3.
What are the key properties of ethyl 2-methylidene-4-nitro-7-oxooctanoate?
ethyl 2-methylidene-4-nitro-7-oxooctanoate has a molecular weight of 243.26 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitro-7-oxooctanoate is sourced from PubChem (CID 15496761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).