[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate

C33H59NO5 — CID 102529848

IUPAC[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)N[C@H](C1CCCCC1)[C@@H](/C=C/C(=O)OCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H59NO5/c1-4-7-9-11-13-15-20-24-30(35)34-33(28-22-18-17-19-23-28)29(26-27-31(36)38-6-3)39-32(37)25-21-16-14-12-10-8-5-2/h26-29,33H,4-25H2,1-3H3,(H,34,35)/b27-26+/t29-,33-/m1/s1
InChIKeyLOALPTRZYBBUSV-RMDMHQQESA-N
MW549.84 g/mol
LogP8.36
Rot. Bonds23

About [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate

[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate (PubChem CID 102529848) has the molecular formula C33H59NO5 and a molecular weight of 549.84 g/mol. Its IUPAC name is [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate.

Molecular Properties

Compound Name[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate
PubChem CID102529848
Molecular FormulaC33H59NO5
Molecular Weight549.84 g/mol
Exact Mass549.44
IUPAC Name[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)N[C@H](C1CCCCC1)[C@@H](/C=C/C(=O)OCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H59NO5/c1-4-7-9-11-13-15-20-24-30(35)34-33(28-22-18-17-19-23-28)29(26-27-31(36)38-6-3)39-32(37)25-21-16-14-12-10-8-5-2/h26-29,33H,4-25H2,1-3H3,(H,34,35)/b27-26+/t29-,33-/m1/s1
InChIKeyLOALPTRZYBBUSV-RMDMHQQESA-N
XLogP8.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate with MolForge

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Launch Full Analysis

Related Compounds

Spliceostatin E
CID 90123658
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(3R,4R,5S)-4-acetamido-5-allyl-3-isopropoxy-cyclohexene-1-carboxylic acid
CID 9817197
(3R,4R,5S)-4-acetamido-5-allyl-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
CID 9861471
(3R,4R,5S)-4-acetamido-3-isopropoxy-5-vinyl-cyclohexene-1-carboxylic acid
CID 44343113
(3R,4R,5R)-4-acetamido-5-allyl-3-isopropoxy-cyclohexene-1-carboxylic acid
CID 44343383
cyclohex-2-en-1-yl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171342423
(3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione
CID 16758328
ethyl (3R,4R,5R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58150807
[(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 135024501
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 138977447
ethyl (3R,4R)-4-acetamido-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 154723013

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate?
The IUPAC name of [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate (CID 102529848) is [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate.
What is the SMILES notation for [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate?
The canonical SMILES for [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate is CCCCCCCCCC(=O)N[C@H](C1CCCCC1)[C@@H](/C=C/C(=O)OCC)OC(=O)CCCCCCCCC.
What is the InChIKey of [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate?
The InChIKey is LOALPTRZYBBUSV-RMDMHQQESA-N. The full InChI is InChI=1S/C33H59NO5/c1-4-7-9-11-13-15-20-24-30(35)34-33(28-22-18-17-19-23-28)29(26-27-31(36)38-6-3)39-32(37)25-21-16-14-12-10-8-5-2/h26-29,33H,4-25H2,1-3H3,(H,34,35)/b27-26+/t29-,33-/m1/s1.
What are the key properties of [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate?
[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate has a molecular weight of 549.84 g/mol, XLogP of 8.36, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate is sourced from PubChem (CID 102529848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).