(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid

C19H28O5 — CID 54590633

IUPAC(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid
SMILESCCCCCCC(C)/C=C(\C)[C@H](O)[C@H]1C=C(/C=C/C(=O)O)C(=O)O1
InChIInChI=1S/C19H28O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9-13,16,18,22H,4-8H2,1-3H3,(H,20,21)/b10-9+,14-11+/t13?,16-,18+/m1/s1
InChIKeyJIEAIWBXHHLQAC-PSUWYRBNSA-N
MW336.43 g/mol
LogP3.39
Rot. Bonds10

About (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid

(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid (PubChem CID 54590633) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid
PubChem CID54590633
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid
SMILESCCCCCCC(C)/C=C(\C)[C@H](O)[C@H]1C=C(/C=C/C(=O)O)C(=O)O1
InChIInChI=1S/C19H28O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9-13,16,18,22H,4-8H2,1-3H3,(H,20,21)/b10-9+,14-11+/t13?,16-,18+/m1/s1
InChIKeyJIEAIWBXHHLQAC-PSUWYRBNSA-N
XLogP3.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid (CID 54590633) is (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid is CCCCCCC(C)/C=C(\C)[C@H](O)[C@H]1C=C(/C=C/C(=O)O)C(=O)O1.
What is the InChIKey of (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid?
The InChIKey is JIEAIWBXHHLQAC-PSUWYRBNSA-N. The full InChI is InChI=1S/C19H28O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9-13,16,18,22H,4-8H2,1-3H3,(H,20,21)/b10-9+,14-11+/t13?,16-,18+/m1/s1.
What are the key properties of (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid?
(E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid has a molecular weight of 336.43 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-2-[(E,1S)-1-hydroxy-2,4-dimethyldec-2-enyl]-5-oxo-2H-furan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54590633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).