2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid

C26H40O6 — CID 139583206

IUPAC2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCCCCCCCCC[C@H](C)CCC[C@]1(C)C=C/C(=C2\C(=O)O[C@@H](CC(=O)O)C2=O)O1
InChIInChI=1S/C26H40O6/c1-4-5-6-7-8-9-10-11-13-19(2)14-12-16-26(3)17-15-20(32-26)23-24(29)21(18-22(27)28)31-25(23)30/h15,17,19,21H,4-14,16,18H2,1-3H3,(H,27,28)/b23-20+/t19-,21-,26+/m0/s1
InChIKeyGTHQWTZYJQZCCN-JTXPKECXSA-N
MW448.60 g/mol
LogP5.89
Rot. Bonds15

About 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid

2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid (PubChem CID 139583206) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
PubChem CID139583206
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCCCCCCCCC[C@H](C)CCC[C@]1(C)C=C/C(=C2\C(=O)O[C@@H](CC(=O)O)C2=O)O1
InChIInChI=1S/C26H40O6/c1-4-5-6-7-8-9-10-11-13-19(2)14-12-16-26(3)17-15-20(32-26)23-24(29)21(18-22(27)28)31-25(23)30/h15,17,19,21H,4-14,16,18H2,1-3H3,(H,27,28)/b23-20+/t19-,21-,26+/m0/s1
InChIKeyGTHQWTZYJQZCCN-JTXPKECXSA-N
XLogP5.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.89
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid (CID 139583206) is 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid is CCCCCCCCCC[C@H](C)CCC[C@]1(C)C=C/C(=C2\C(=O)O[C@@H](CC(=O)O)C2=O)O1.
What is the InChIKey of 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The InChIKey is GTHQWTZYJQZCCN-JTXPKECXSA-N. The full InChI is InChI=1S/C26H40O6/c1-4-5-6-7-8-9-10-11-13-19(2)14-12-16-26(3)17-15-20(32-26)23-24(29)21(18-22(27)28)31-25(23)30/h15,17,19,21H,4-14,16,18H2,1-3H3,(H,27,28)/b23-20+/t19-,21-,26+/m0/s1.
What are the key properties of 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid has a molecular weight of 448.60 g/mol, XLogP of 5.89, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4E)-4-[(5R)-5-methyl-5-[(4S)-4-methyltetradecyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid is sourced from PubChem (CID 139583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).