(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid

C15H22O5S2 — CID 144753796

IUPAC(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
SMILESC[C@@]1(CCCCC(=O)CCOC(=O)/C=C/C(=O)O)CCSS1
InChIInChI=1S/C15H22O5S2/c1-15(9-11-21-22-15)8-3-2-4-12(16)7-10-20-14(19)6-5-13(17)18/h5-6H,2-4,7-11H2,1H3,(H,17,18)/b6-5+/t15-/m1/s1
InChIKeyACJXFKYKMAOKRO-LLYBFZRZSA-N
MW346.47 g/mol
LogP3.23
Rot. Bonds10

About (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid

(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid (PubChem CID 144753796) has the molecular formula C15H22O5S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
PubChem CID144753796
Molecular FormulaC15H22O5S2
Molecular Weight346.47 g/mol
Exact Mass346.09
IUPAC Name(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
SMILESC[C@@]1(CCCCC(=O)CCOC(=O)/C=C/C(=O)O)CCSS1
InChIInChI=1S/C15H22O5S2/c1-15(9-11-21-22-15)8-3-2-4-12(16)7-10-20-14(19)6-5-13(17)18/h5-6H,2-4,7-11H2,1H3,(H,17,18)/b6-5+/t15-/m1/s1
InChIKeyACJXFKYKMAOKRO-LLYBFZRZSA-N
XLogP3.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
CID 144618507
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane
CID 67733437
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297

Frequently Asked Questions

What is the IUPAC name of (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid (CID 144753796) is (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid is C[C@@]1(CCCCC(=O)CCOC(=O)/C=C/C(=O)O)CCSS1.
What is the InChIKey of (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid?
The InChIKey is ACJXFKYKMAOKRO-LLYBFZRZSA-N. The full InChI is InChI=1S/C15H22O5S2/c1-15(9-11-21-22-15)8-3-2-4-12(16)7-10-20-14(19)6-5-13(17)18/h5-6H,2-4,7-11H2,1H3,(H,17,18)/b6-5+/t15-/m1/s1.
What are the key properties of (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid?
(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid has a molecular weight of 346.47 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 144753796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).