dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate

C28H45NO6 — CID 91548613

IUPACdimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C28H45NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(29(32)33,24-21-26(30)34-2)25-22-27(31)35-3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-25H2,1-3H3
InChIKeyUWDUUQQDEMLGKT-UHFFFAOYSA-N
MW491.67 g/mol
LogP7.05
Rot. Bonds21

About dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate

dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate (PubChem CID 91548613) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
PubChem CID91548613
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Namedimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C28H45NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(29(32)33,24-21-26(30)34-2)25-22-27(31)35-3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-25H2,1-3H3
InChIKeyUWDUUQQDEMLGKT-UHFFFAOYSA-N
XLogP7.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Methyl 6-nitro-6-prop-2-enylnon-8-enoate
CID 10611031
Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
Methyl 13-nitro-9,12-octadecadienoate
CID 129726151
Methyl 9-nitro-9,12-octadecadienoate
CID 129726240
methyl (E)-9-nitrooctadec-10-enoate
CID 10497442
4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioic acid
CID 11576296
4-[(2Z,5Z,8Z,11Z)-heptadeca-2,5,8,11-tetraenyl]-4-nitroheptanedioic acid
CID 59060976
3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid
CID 59067308
methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
CID 59093976
4-[(4Z,7Z,10Z)-dodeca-4,7,10-trienyl]-4-nitroheptanedioic acid
CID 60027702
4-Heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid
CID 72503927

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate?
The IUPAC name of dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate (CID 91548613) is dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate.
What is the SMILES notation for dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate?
The canonical SMILES for dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate is CCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate?
The InChIKey is UWDUUQQDEMLGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(29(32)33,24-21-26(30)34-2)25-22-27(31)35-3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-25H2,1-3H3.
What are the key properties of dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate?
dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate has a molecular weight of 491.67 g/mol, XLogP of 7.05, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate is sourced from PubChem (CID 91548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).