ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate

C35H61N3O5 — CID 143078499

IUPACethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CC.CC1CCCC1CCCCCc1ccccc1
InChIInChI=1S/C17H26.C16H29N3O5.C2H6/c1-15-9-8-14-17(15)13-7-3-6-12-16-10-4-2-5-11-16;1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2/h2,4-5,10-11,15,17H,3,6-9,12-14H2,1H3;2-3H,4-15H2,1H3;1-2H3/b;3-2-;
InChIKeyVGJBUJJFFCUZDK-PMOSZIESSA-N
MW603.89 g/mol
LogP7.74
Rot. Bonds18

About ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate

ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate (PubChem CID 143078499) has the molecular formula C35H61N3O5 and a molecular weight of 603.89 g/mol. Its IUPAC name is ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate.

Molecular Properties

Compound Nameethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
PubChem CID143078499
Molecular FormulaC35H61N3O5
Molecular Weight603.89 g/mol
Exact Mass603.46
IUPAC Nameethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CC.CC1CCCC1CCCCCc1ccccc1
InChIInChI=1S/C17H26.C16H29N3O5.C2H6/c1-15-9-8-14-17(15)13-7-3-6-12-16-10-4-2-5-11-16;1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2/h2,4-5,10-11,15,17H,3,6-9,12-14H2,1H3;2-3H,4-15H2,1H3;1-2H3/b;3-2-;
InChIKeyVGJBUJJFFCUZDK-PMOSZIESSA-N
XLogP7.74
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078597
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate
CID 143381509
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
CID 145162019
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
2-morpholin-4-ylethyl (Z)-hept-5-enoate
CID 143867024

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The IUPAC name of ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate (CID 143078499) is ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate.
What is the SMILES notation for ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The canonical SMILES for ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CC.CC1CCCC1CCCCCc1ccccc1.
What is the InChIKey of ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The InChIKey is VGJBUJJFFCUZDK-PMOSZIESSA-N. The full InChI is InChI=1S/C17H26.C16H29N3O5.C2H6/c1-15-9-8-14-17(15)13-7-3-6-12-16-10-4-2-5-11-16;1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2/h2,4-5,10-11,15,17H,3,6-9,12-14H2,1H3;2-3H,4-15H2,1H3;1-2H3/b;3-2-;.
What are the key properties of ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate has a molecular weight of 603.89 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate is sourced from PubChem (CID 143078499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).