CID 101238999

C11H17O3 — CID 101238999

IUPAC—
SMILESCCC([O])=C(C)C(=O)OCC=C(C)C
InChIInChI=1S/C11H17O3/c1-5-10(12)9(4)11(13)14-7-6-8(2)3/h6H,5,7H2,1-4H3
InChIKeyMZPIKBSEMYXNSW-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.61
Rot. Bonds4

About CID 101238999

CID 101238999 (PubChem CID 101238999) has the molecular formula C11H17O3 and a molecular weight of 197.25 g/mol.

Molecular Properties

Compound NameCID 101238999
PubChem CID101238999
Molecular FormulaC11H17O3
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name—
SMILESCCC([O])=C(C)C(=O)OCC=C(C)C
InChIInChI=1S/C11H17O3/c1-5-10(12)9(4)11(13)14-7-6-8(2)3/h6H,5,7H2,1-4H3
InChIKeyMZPIKBSEMYXNSW-UHFFFAOYSA-N
XLogP2.61
TPSA46.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 101238999 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbut-2-enyl acetate
CID 87304509
methyl (Z)-2-(3-methylbut-2-enoxy)but-2-enoate
CID 102021697
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
3-methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
CID 91701301
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
CID 91694817

Frequently Asked Questions

What is the IUPAC name of CID 101238999?
The IUPAC name of CID 101238999 (CID 101238999) is not available.
What is the SMILES notation for CID 101238999?
The canonical SMILES for CID 101238999 is CCC([O])=C(C)C(=O)OCC=C(C)C.
What is the InChIKey of CID 101238999?
The InChIKey is MZPIKBSEMYXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3/c1-5-10(12)9(4)11(13)14-7-6-8(2)3/h6H,5,7H2,1-4H3.
What are the key properties of CID 101238999?
CID 101238999 has a molecular weight of 197.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101238999 is sourced from PubChem (CID 101238999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).