hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

C28H46N2O6 — CID 177483286

IUPAChexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCCCCCOC(=O)C(/C=N/[C@H]1CCCC[C@H]1/N=C/C(C(=O)OCCCCCC)=C(/C)O)=C(/C)O
InChIInChI=1S/C28H46N2O6/c1-5-7-9-13-17-35-27(33)23(21(3)31)19-29-25-15-11-12-16-26(25)30-20-24(22(4)32)28(34)36-18-14-10-8-6-2/h19-20,25-26,31-32H,5-18H2,1-4H3/b23-21-,24-22+,29-19+,30-20+/t25-,26+/m0/s1
InChIKeyHDXITFIWMXPEHH-GJNBNEIUSA-N
MW506.68 g/mol
LogP6.35
Rot. Bonds16

About hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 177483286) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namehexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID177483286
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Namehexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCCCCCOC(=O)C(/C=N/[C@H]1CCCC[C@H]1/N=C/C(C(=O)OCCCCCC)=C(/C)O)=C(/C)O
InChIInChI=1S/C28H46N2O6/c1-5-7-9-13-17-35-27(33)23(21(3)31)19-29-25-15-11-12-16-26(25)30-20-24(22(4)32)28(34)36-18-14-10-8-6-2/h19-20,25-26,31-32H,5-18H2,1-4H3/b23-21-,24-22+,29-19+,30-20+/t25-,26+/m0/s1
InChIKeyHDXITFIWMXPEHH-GJNBNEIUSA-N
XLogP6.35
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89361428
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
ditridecyl oxalate
CID 18377796
2-O-cyclobutyl 1-O-tridecyl oxalate
CID 6420623
decyl 2,3-dimethylbut-2-enoate
CID 146279966
hexyl 2-(cyclopentylamino)-2-oxoacetate
CID 6421015
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (CID 177483286) is hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is CCCCCCOC(=O)C(/C=N/[C@H]1CCCC[C@H]1/N=C/C(C(=O)OCCCCCC)=C(/C)O)=C(/C)O.
What is the InChIKey of hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is HDXITFIWMXPEHH-GJNBNEIUSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-5-7-9-13-17-35-27(33)23(21(3)31)19-29-25-15-11-12-16-26(25)30-20-24(22(4)32)28(34)36-18-14-10-8-6-2/h19-20,25-26,31-32H,5-18H2,1-4H3/b23-21-,24-22+,29-19+,30-20+/t25-,26+/m0/s1.
What are the key properties of hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 506.68 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 177483286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).