[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate

C24H36O4 — CID 177067646

IUPAC[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate
SMILESCCCCCC1=CC(OC(=O)CC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(28-22(25)7-2)20(24(27)23(19)26)15-14-18(5)12-10-11-17(3)4/h11,14,16,21,27H,6-10,12-13,15H2,1-5H3/b18-14+
InChIKeyLKXKLJIVHXYBEN-NBVRZTHBSA-N
MW388.55 g/mol
LogP6.29
Rot. Bonds11

About [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate (PubChem CID 177067646) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate.

Molecular Properties

Compound Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate
PubChem CID177067646
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate
SMILESCCCCCC1=CC(OC(=O)CC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(28-22(25)7-2)20(24(27)23(19)26)15-14-18(5)12-10-11-17(3)4/h11,14,16,21,27H,6-10,12-13,15H2,1-5H3/b18-14+
InChIKeyLKXKLJIVHXYBEN-NBVRZTHBSA-N
XLogP6.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate?
The IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate (CID 177067646) is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate.
What is the SMILES notation for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate?
The canonical SMILES for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate is CCCCCC1=CC(OC(=O)CC)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate?
The InChIKey is LKXKLJIVHXYBEN-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-8-9-13-19-16-21(28-22(25)7-2)20(24(27)23(19)26)15-14-18(5)12-10-11-17(3)4/h11,14,16,21,27H,6-10,12-13,15H2,1-5H3/b18-14+.
What are the key properties of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate?
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate has a molecular weight of 388.55 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] propanoate is sourced from PubChem (CID 177067646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).