[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate

C30H46N2O5 — CID 143381010

IUPAC[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
SMILESCCCCCCCC(=O)CCC1CCCC1C/C=C\CCCC(=O)NCc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C30H46N2O5/c1-2-3-4-5-9-15-29(33)22-21-28-14-11-13-27(28)12-8-6-7-10-16-30(34)31-23-25-17-19-26(20-18-25)24-37-32(35)36/h6,8,17-20,27-28H,2-5,7,9-16,21-24H2,1H3,(H,31,34)/b8-6-
InChIKeyCEFSIENGSUHKHC-VURMDHGXSA-N
MW514.71 g/mol
LogP7.25
Rot. Bonds20

About [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate

[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate (PubChem CID 143381010) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
PubChem CID143381010
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
SMILESCCCCCCCC(=O)CCC1CCCC1C/C=C\CCCC(=O)NCc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C30H46N2O5/c1-2-3-4-5-9-15-29(33)22-21-28-14-11-13-27(28)12-8-6-7-10-16-30(34)31-23-25-17-19-26(20-18-25)24-37-32(35)36/h6,8,17-20,27-28H,2-5,7,9-16,21-24H2,1H3,(H,31,34)/b8-6-
InChIKeyCEFSIENGSUHKHC-VURMDHGXSA-N
XLogP7.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?
The IUPAC name of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate (CID 143381010) is [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?
The canonical SMILES for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate is CCCCCCCC(=O)CCC1CCCC1C/C=C\CCCC(=O)NCc1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?
The InChIKey is CEFSIENGSUHKHC-VURMDHGXSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-2-3-4-5-9-15-29(33)22-21-28-14-11-13-27(28)12-8-6-7-10-16-30(34)31-23-25-17-19-26(20-18-25)24-37-32(35)36/h6,8,17-20,27-28H,2-5,7,9-16,21-24H2,1H3,(H,31,34)/b8-6-.
What are the key properties of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?
[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate has a molecular weight of 514.71 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate is sourced from PubChem (CID 143381010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).