3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate

C35H60N2O10 — CID 145162019

IUPAC3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
SMILESC/C=C\CCCC(=O)OC(C)C.O.O=C(O)CCNC(=O)CCCCCO[N+](=O)[O-].OC1CCC(CCCCCc2ccccc2)C1
InChIInChI=1S/C16H24O.C10H18O2.C9H16N2O6.H2O/c17-16-12-11-15(13-16)10-6-2-5-9-14-7-3-1-4-8-14;1-4-5-6-7-8-10(11)12-9(2)3;12-8(10-6-5-9(13)14)4-2-1-3-7-17-11(15)16;/h1,3-4,7-8,15-17H,2,5-6,9-13H2;4-5,9H,6-8H2,1-3H3;1-7H2,(H,10,12)(H,13,14);1H2/b;5-4-;;
InChIKeyIDGOWWXSBSTJJV-ZGVDEOGJSA-N
MW668.87 g/mol
LogP6.16
Rot. Bonds21

About 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate

3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate (PubChem CID 145162019) has the molecular formula C35H60N2O10 and a molecular weight of 668.87 g/mol. Its IUPAC name is 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate.

Molecular Properties

Compound Name3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
PubChem CID145162019
Molecular FormulaC35H60N2O10
Molecular Weight668.87 g/mol
Exact Mass668.42
IUPAC Name3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
SMILESC/C=C\CCCC(=O)OC(C)C.O.O=C(O)CCNC(=O)CCCCCO[N+](=O)[O-].OC1CCC(CCCCCc2ccccc2)C1
InChIInChI=1S/C16H24O.C10H18O2.C9H16N2O6.H2O/c17-16-12-11-15(13-16)10-6-2-5-9-14-7-3-1-4-8-14;1-4-5-6-7-8-10(11)12-9(2)3;12-8(10-6-5-9(13)14)4-2-1-3-7-17-11(15)16;/h1,3-4,7-8,15-17H,2,5-6,9-13H2;4-5,9H,6-8H2,1-3H3;1-7H2,(H,10,12)(H,13,14);1H2/b;5-4-;;
InChIKeyIDGOWWXSBSTJJV-ZGVDEOGJSA-N
XLogP6.16
TPSA196.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 56.16
H-Bond Donors ≤ 53
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'}

Analyze 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
[(E)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
CID 143889050
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
CID 142233094
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
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
CID 143896573
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate?
The IUPAC name of 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate (CID 145162019) is 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate.
What is the SMILES notation for 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate?
The canonical SMILES for 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate is C/C=C\CCCC(=O)OC(C)C.O.O=C(O)CCNC(=O)CCCCCO[N+](=O)[O-].OC1CCC(CCCCCc2ccccc2)C1.
What is the InChIKey of 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate?
The InChIKey is IDGOWWXSBSTJJV-ZGVDEOGJSA-N. The full InChI is InChI=1S/C16H24O.C10H18O2.C9H16N2O6.H2O/c17-16-12-11-15(13-16)10-6-2-5-9-14-7-3-1-4-8-14;1-4-5-6-7-8-10(11)12-9(2)3;12-8(10-6-5-9(13)14)4-2-1-3-7-17-11(15)16;/h1,3-4,7-8,15-17H,2,5-6,9-13H2;4-5,9H,6-8H2,1-3H3;1-7H2,(H,10,12)(H,13,14);1H2/b;5-4-;;.
What are the key properties of 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate?
3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate has a molecular weight of 668.87 g/mol, XLogP of 6.16, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate is sourced from PubChem (CID 145162019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).