(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid

C15H18O6 — CID 162973113

IUPAC(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
SMILESCCCC[C@]1(C)CC/C(=C2\C(=O)O/C(=C\C(=O)O)C2=O)O1
InChIInChI=1S/C15H18O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h8H,3-7H2,1-2H3,(H,16,17)/b10-8-,12-9+/t15-/m1/s1
InChIKeyNODKJPJJVHGNPX-NVTVQPAJSA-N
MW294.30 g/mol
LogP2.09
Rot. Bonds4

About (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid

(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid (PubChem CID 162973113) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
PubChem CID162973113
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
SMILESCCCC[C@]1(C)CC/C(=C2\C(=O)O/C(=C\C(=O)O)C2=O)O1
InChIInChI=1S/C15H18O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h8H,3-7H2,1-2H3,(H,16,17)/b10-8-,12-9+/t15-/m1/s1
InChIKeyNODKJPJJVHGNPX-NVTVQPAJSA-N
XLogP2.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid (CID 162973113) is (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid is CCCC[C@]1(C)CC/C(=C2\C(=O)O/C(=C\C(=O)O)C2=O)O1.
What is the InChIKey of (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The InChIKey is NODKJPJJVHGNPX-NVTVQPAJSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h8H,3-7H2,1-2H3,(H,16,17)/b10-8-,12-9+/t15-/m1/s1.
What are the key properties of (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid has a molecular weight of 294.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid is sourced from PubChem (CID 162973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).