5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate

C32H44N2O6 — CID 143381220

IUPAC5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
SMILESC/C=C\CCCC(=O)NCC(=O)Oc1cccc(CO[N+](=O)[O-])c1.c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C16H20N2O6.C16H24/c1-2-3-4-5-9-15(19)17-11-16(20)24-14-8-6-7-13(10-14)12-23-18(21)22;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,6-8,10H,4-5,9,11-12H2,1H3,(H,17,19);1,3-4,9-10,16H,2,5-8,11-14H2/b3-2-;
InChIKeyXQTRMDXFJDWYJN-OLGQORCHSA-N
MW552.71 g/mol
LogP7.14
Rot. Bonds16

About 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate

5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate (PubChem CID 143381220) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate.

Molecular Properties

Compound Name5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
PubChem CID143381220
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
SMILESC/C=C\CCCC(=O)NCC(=O)Oc1cccc(CO[N+](=O)[O-])c1.c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C16H20N2O6.C16H24/c1-2-3-4-5-9-15(19)17-11-16(20)24-14-8-6-7-13(10-14)12-23-18(21)22;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,6-8,10H,4-5,9,11-12H2,1H3,(H,17,19);1,3-4,9-10,16H,2,5-8,11-14H2/b3-2-;
InChIKeyXQTRMDXFJDWYJN-OLGQORCHSA-N
XLogP7.14
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.14
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
CID 145162019
[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate
CID 143381542
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90761445
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene
CID 142426735
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate?
The IUPAC name of 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate (CID 143381220) is 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate.
What is the SMILES notation for 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate?
The canonical SMILES for 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate is C/C=C\CCCC(=O)NCC(=O)Oc1cccc(CO[N+](=O)[O-])c1.c1ccc(CCCCCC2CCCC2)cc1.
What is the InChIKey of 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate?
The InChIKey is XQTRMDXFJDWYJN-OLGQORCHSA-N. The full InChI is InChI=1S/C16H20N2O6.C16H24/c1-2-3-4-5-9-15(19)17-11-16(20)24-14-8-6-7-13(10-14)12-23-18(21)22;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h2-3,6-8,10H,4-5,9,11-12H2,1H3,(H,17,19);1,3-4,9-10,16H,2,5-8,11-14H2/b3-2-;.
What are the key properties of 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate?
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate has a molecular weight of 552.71 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate is sourced from PubChem (CID 143381220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).