CID 152581137

C8H10O4 — CID 152581137

IUPAC—
SMILESCCOC(=O)C=C=CC(=O)OC
InChIInChI=1S/C8H10O4/c1-3-12-8(10)6-4-5-7(9)11-2/h5-6H,3H2,1-2H3
InChIKeyYTMMXTINVYPRJT-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.43
Rot. Bonds3

About CID 152581137

CID 152581137 (PubChem CID 152581137) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol.

Molecular Properties

Compound NameCID 152581137
PubChem CID152581137
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name—
SMILESCCOC(=O)C=C=CC(=O)OC
InChIInChI=1S/C8H10O4/c1-3-12-8(10)6-4-5-7(9)11-2/h5-6H,3H2,1-2H3
InChIKeyYTMMXTINVYPRJT-UHFFFAOYSA-N
XLogP0.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 6-O-methyl hexa-2,3-dienedioate
CID 154028469
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl 5-methoxypenta-2,3-dienoate
CID 102446406
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
CID 102192904
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
ethyl 6-phenylhexa-2,3,5-trienoate
CID 54037447

Frequently Asked Questions

What is the IUPAC name of CID 152581137?
The IUPAC name of CID 152581137 (CID 152581137) is not available.
What is the SMILES notation for CID 152581137?
The canonical SMILES for CID 152581137 is CCOC(=O)C=C=CC(=O)OC.
What is the InChIKey of CID 152581137?
The InChIKey is YTMMXTINVYPRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-12-8(10)6-4-5-7(9)11-2/h5-6H,3H2,1-2H3.
What are the key properties of CID 152581137?
CID 152581137 has a molecular weight of 170.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152581137 is sourced from PubChem (CID 152581137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).