1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate

C19H33NO6 — CID 11383148

IUPAC1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
SMILESC=C(CC(CCCCCCCCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C19H33NO6/c1-4-26-19(22)16(2)15-17(20(23)24)13-11-9-7-5-6-8-10-12-14-18(21)25-3/h17H,2,4-15H2,1,3H3
InChIKeyNQGORDUSIDFERW-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.22
Rot. Bonds16

About 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate

1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate (PubChem CID 11383148) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate.

Molecular Properties

Compound Name1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
PubChem CID11383148
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
SMILESC=C(CC(CCCCCCCCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C19H33NO6/c1-4-26-19(22)16(2)15-17(20(23)24)13-11-9-7-5-6-8-10-12-14-18(21)25-3/h17H,2,4-15H2,1,3H3
InChIKeyNQGORDUSIDFERW-UHFFFAOYSA-N
XLogP4.22
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
Ethyl 2-methylidene-4-nitrononanoate
CID 15496755
Ethyl 2-methylidene-4-nitroheptanoate
CID 15496756
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
CID 15496757
Ethyl 9-hydroxy-2-methylidene-4-nitrononanoate
CID 15496758
Ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate?
The IUPAC name of 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate (CID 11383148) is 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate.
What is the SMILES notation for 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate?
The canonical SMILES for 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate is C=C(CC(CCCCCCCCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate?
The InChIKey is NQGORDUSIDFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-4-26-19(22)16(2)15-17(20(23)24)13-11-9-7-5-6-8-10-12-14-18(21)25-3/h17H,2,4-15H2,1,3H3.
What are the key properties of 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate?
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate has a molecular weight of 371.47 g/mol, XLogP of 4.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate is sourced from PubChem (CID 11383148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).