1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate

C29H54N2O8 — CID 143380913

IUPAC1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)OC(C)CO[N+](=O)[O-].CCCCCCCC(=O)CCC1CCCC1.CO
InChIInChI=1S/C15H28O.C13H22N2O6.CH4O/c1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14;1-4-5-6-7-8-12(16)14-11(3)13(17)21-10(2)9-20-15(18)19;1-2/h14H,2-13H2,1H3;4-5,10-11H,6-9H2,1-3H3,(H,14,16);2H,1H3/b;5-4-;
InChIKeyANQQYWDOYOIAEK-FXHNQCOHSA-N
MW558.76 g/mol
LogP5.87
Rot. Bonds19

About 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate

1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate (PubChem CID 143380913) has the molecular formula C29H54N2O8 and a molecular weight of 558.76 g/mol. Its IUPAC name is 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate
PubChem CID143380913
Molecular FormulaC29H54N2O8
Molecular Weight558.76 g/mol
Exact Mass558.39
IUPAC Name1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)OC(C)CO[N+](=O)[O-].CCCCCCCC(=O)CCC1CCCC1.CO
InChIInChI=1S/C15H28O.C13H22N2O6.CH4O/c1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14;1-4-5-6-7-8-12(16)14-11(3)13(17)21-10(2)9-20-15(18)19;1-2/h14H,2-13H2,1H3;4-5,10-11H,6-9H2,1-3H3,(H,14,16);2H,1H3/b;5-4-;
InChIKeyANQQYWDOYOIAEK-FXHNQCOHSA-N
XLogP5.87
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.87
H-Bond Donors ≤ 52
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;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078597
1-cyclopentylpentadecan-3-one
CID 114969105
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941698
1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
CID 142233094
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
[2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate
CID 90686322
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941979
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
2-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetate
CID 91283668
heptadec-2-en-7-one
CID 54227331
1-cyclopentylhenicosan-4-one
CID 521722

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The IUPAC name of 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate (CID 143380913) is 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate.
What is the SMILES notation for 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The canonical SMILES for 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate is C/C=C\CCCC(=O)NC(C)C(=O)OC(C)CO[N+](=O)[O-].CCCCCCCC(=O)CCC1CCCC1.CO.
What is the InChIKey of 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The InChIKey is ANQQYWDOYOIAEK-FXHNQCOHSA-N. The full InChI is InChI=1S/C15H28O.C13H22N2O6.CH4O/c1-2-3-4-5-6-11-15(16)13-12-14-9-7-8-10-14;1-4-5-6-7-8-12(16)14-11(3)13(17)21-10(2)9-20-15(18)19;1-2/h14H,2-13H2,1H3;4-5,10-11H,6-9H2,1-3H3,(H,14,16);2H,1H3/b;5-4-;.
What are the key properties of 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate?
1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate has a molecular weight of 558.76 g/mol, XLogP of 5.87, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyldecan-3-one;methanol;1-nitrooxypropan-2-yl 2-[[(Z)-hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 143380913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).