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

C33H46N2O6 — CID 143381259

IUPAC5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)Oc1ccccc1CO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C17H22N2O6.C16H24/c1-3-4-5-6-11-16(20)18-13(2)17(21)25-15-10-8-7-9-14(15)12-24-19(22)23;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,18,20);1,3-4,9-10,16H,2,5-8,11-14H2/b4-3-;
InChIKeyNDUBKTAJLRIMTF-LNKPDPKZSA-N
MW566.74 g/mol
LogP7.53
Rot. Bonds16

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

5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate (PubChem CID 143381259) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
PubChem CID143381259
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)Oc1ccccc1CO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C17H22N2O6.C16H24/c1-3-4-5-6-11-16(20)18-13(2)17(21)25-15-10-8-7-9-14(15)12-24-19(22)23;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,18,20);1,3-4,9-10,16H,2,5-8,11-14H2/b4-3-;
InChIKeyNDUBKTAJLRIMTF-LNKPDPKZSA-N
XLogP7.53
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 57.53
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;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941979
1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
CID 90769406
1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380913
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
CID 15942539
3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
CID 145162019
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
CID 15941437
[4,5-bis(hex-5-ynoxymethyl)-2-methyl-3-pyridinyl] (Z)-hept-5-enoate;5-cyclopentylpentylbenzene
CID 142426735
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The IUPAC name of 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate (CID 143381259) is 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate.
What is the SMILES notation for 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The canonical SMILES for 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate is C/C=C\CCCC(=O)NC(C)C(=O)Oc1ccccc1CO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1.
What is the InChIKey of 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The InChIKey is NDUBKTAJLRIMTF-LNKPDPKZSA-N. The full InChI is InChI=1S/C17H22N2O6.C16H24/c1-3-4-5-6-11-16(20)18-13(2)17(21)25-15-10-8-7-9-14(15)12-24-19(22)23;1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,18,20);1,3-4,9-10,16H,2,5-8,11-14H2/b4-3-;.
What are the key properties of 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate has a molecular weight of 566.74 g/mol, XLogP of 7.53, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 143381259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).