1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate

C31H57N3O6 — CID 143078597

IUPAC1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CCCCCCCC(=O)CCC1CCCC1
InChIInChI=1S/C16H29N3O5.C15H28O/c1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14/h2-3H,4-15H2,1H3;14H,2-13H2,1H3/b3-2-;
InChIKeyUYDVVBGHJJAYFK-OLGQORCHSA-N
MW567.81 g/mol
LogP6.38
Rot. Bonds21

About 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate

1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate (PubChem CID 143078597) has the molecular formula C31H57N3O6 and a molecular weight of 567.81 g/mol. Its IUPAC name is 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
PubChem CID143078597
Molecular FormulaC31H57N3O6
Molecular Weight567.81 g/mol
Exact Mass567.42
IUPAC Name1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CCCCCCCC(=O)CCC1CCCC1
InChIInChI=1S/C16H29N3O5.C15H28O/c1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14/h2-3H,4-15H2,1H3;14H,2-13H2,1H3/b3-2-;
InChIKeyUYDVVBGHJJAYFK-OLGQORCHSA-N
XLogP6.38
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380913
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669069
3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate
CID 91003716
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
CID 143381317
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
1-cyclopentylpentadecan-3-one
CID 114969105
2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11318276
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
3-nitrooxypropyl heptanoate
CID 143381439
2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
CID 12051648

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The IUPAC name of 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate (CID 143078597) is 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate.
What is the SMILES notation for 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The canonical SMILES for 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OCCN1CCN(CCCO[N+](=O)[O-])CC1.CCCCCCCC(=O)CCC1CCCC1.
What is the InChIKey of 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
The InChIKey is UYDVVBGHJJAYFK-OLGQORCHSA-N. The full InChI is InChI=1S/C16H29N3O5.C15H28O/c1-2-3-4-5-7-16(20)23-15-13-18-11-9-17(10-12-18)8-6-14-24-19(21)22;1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14/h2-3H,4-15H2,1H3;14H,2-13H2,1H3/b3-2-;.
What are the key properties of 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate?
1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate has a molecular weight of 567.81 g/mol, XLogP of 6.38, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate is sourced from PubChem (CID 143078597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).