(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid

C15H18O6 — CID 163035135

IUPAC(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid
SMILESCCCC[C@@H](C)/C=C/C(=O)C1=C(O)/C(=C/C(=O)O)OC1=O
InChIInChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18)/b7-6+,11-8-/t9-/m1/s1
InChIKeyDPHXIYPTUGEXJY-MRPWLJHASA-N
MW294.30 g/mol
LogP2.28
Rot. Bonds7

About (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid

(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid (PubChem CID 163035135) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid
PubChem CID163035135
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid
SMILESCCCC[C@@H](C)/C=C/C(=O)C1=C(O)/C(=C/C(=O)O)OC1=O
InChIInChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18)/b7-6+,11-8-/t9-/m1/s1
InChIKeyDPHXIYPTUGEXJY-MRPWLJHASA-N
XLogP2.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid with MolForge

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Related Compounds

Italicinic acid
CID 54679381
methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
CID 135467830
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
CID 102228051
(E)-Methyl 6-(4-hydroxy-2-oxo-3-propionyl-2-H-pyran-6-yl)hept-2-enoate
CID 54685512
2-[3-Hydroxy-4-(4-methyloct-2-enoyl)-5-oxofuran-2-ylidene]acetic acid
CID 54687015
ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
CID 54690013
4-Hydroxy-3-isobutyryl-6-isopropyl-pyran-2-one
CID 54696591
4-hydroxy-6-[(E)-oct-5-en-2-yl]-3-propanoylpyran-2-one
CID 54708695
6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-propanoylpyran-2-one
CID 54708696
4-Hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one
CID 54723650
Ethyl 6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
CID 54728302
Methyl 6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
CID 76170674

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid (CID 163035135) is (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid is CCCC[C@@H](C)/C=C/C(=O)C1=C(O)/C(=C/C(=O)O)OC1=O.
What is the InChIKey of (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid?
The InChIKey is DPHXIYPTUGEXJY-MRPWLJHASA-N. The full InChI is InChI=1S/C15H18O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h6-9,19H,3-5H2,1-2H3,(H,17,18)/b7-6+,11-8-/t9-/m1/s1.
What are the key properties of (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid?
(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid has a molecular weight of 294.30 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid is sourced from PubChem (CID 163035135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).