5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate

C27H44N2O5 — CID 143381122

IUPAC5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
SMILESC/C=C\CCCC(=O)NCCOCCO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C16H24.C11H20N2O5/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-11(14)12-7-8-17-9-10-18-13(15)16/h1,3-4,9-10,16H,2,5-8,11-14H2;2-3H,4-10H2,1H3,(H,12,14)/b;3-2-
InChIKeyZXXZLMLWOZNBGM-AHNKWOMYSA-N
MW476.66 g/mol
LogP6.05
Rot. Bonds17

About 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate

5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate (PubChem CID 143381122) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate.

Molecular Properties

Compound Name5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
PubChem CID143381122
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Name5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
SMILESC/C=C\CCCC(=O)NCCOCCO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1
InChIInChI=1S/C16H24.C11H20N2O5/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-11(14)12-7-8-17-9-10-18-13(15)16/h1,3-4,9-10,16H,2,5-8,11-14H2;2-3H,4-10H2,1H3,(H,12,14)/b;3-2-
InChIKeyZXXZLMLWOZNBGM-AHNKWOMYSA-N
XLogP6.05
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.05
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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Related Compounds

5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
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
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043
4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate
CID 15942121
N-[2-(2-chloroethoxy)ethyl]-4-phenylbutanamide
CID 113271747

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?
The IUPAC name of 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate (CID 143381122) is 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate.
What is the SMILES notation for 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?
The canonical SMILES for 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate is C/C=C\CCCC(=O)NCCOCCO[N+](=O)[O-].c1ccc(CCCCCC2CCCC2)cc1.
What is the InChIKey of 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?
The InChIKey is ZXXZLMLWOZNBGM-AHNKWOMYSA-N. The full InChI is InChI=1S/C16H24.C11H20N2O5/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-11(14)12-7-8-17-9-10-18-13(15)16/h1,3-4,9-10,16H,2,5-8,11-14H2;2-3H,4-10H2,1H3,(H,12,14)/b;3-2-.
What are the key properties of 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate has a molecular weight of 476.66 g/mol, XLogP of 6.05, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate is sourced from PubChem (CID 143381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).