nitro (Z)-2-methyloctadec-9-enoate

C19H35NO4 — CID 174696597

IUPACnitro (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(21)24-20(22)23/h10-11,18H,3-9,12-17H2,1-2H3/b11-10-
InChIKeySNQXUDLSYNIDAW-KHPPLWFESA-N
MW341.49 g/mol
LogP6.00
Rot. Bonds16

About nitro (Z)-2-methyloctadec-9-enoate

nitro (Z)-2-methyloctadec-9-enoate (PubChem CID 174696597) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is nitro (Z)-2-methyloctadec-9-enoate.

Molecular Properties

Compound Namenitro (Z)-2-methyloctadec-9-enoate
PubChem CID174696597
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namenitro (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(21)24-20(22)23/h10-11,18H,3-9,12-17H2,1-2H3/b11-10-
InChIKeySNQXUDLSYNIDAW-KHPPLWFESA-N
XLogP6.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-methyloctadec-9-enamide
CID 19371032
[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
CID 11388980
nitro (Z)-docos-13-enoate
CID 174673640
2-methylicosa-11,14-dienamide
CID 175746328
(Z,2S)-2-methyloctadec-9-enoyl chloride
CID 129408802
2-hexadecylicos-11-enamide
CID 173011844
3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
CID 11374052
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146

Frequently Asked Questions

What is the IUPAC name of nitro (Z)-2-methyloctadec-9-enoate?
The IUPAC name of nitro (Z)-2-methyloctadec-9-enoate (CID 174696597) is nitro (Z)-2-methyloctadec-9-enoate.
What is the SMILES notation for nitro (Z)-2-methyloctadec-9-enoate?
The canonical SMILES for nitro (Z)-2-methyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(C)C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro (Z)-2-methyloctadec-9-enoate?
The InChIKey is SNQXUDLSYNIDAW-KHPPLWFESA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(21)24-20(22)23/h10-11,18H,3-9,12-17H2,1-2H3/b11-10-.
What are the key properties of nitro (Z)-2-methyloctadec-9-enoate?
nitro (Z)-2-methyloctadec-9-enoate has a molecular weight of 341.49 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro (Z)-2-methyloctadec-9-enoate is sourced from PubChem (CID 174696597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).