dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate

C16H26O5 — CID 154115140

IUPACdimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
SMILESCCCCCCCC(O)/C=C/C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-14(17)11-10-13(16(19)21-3)12-15(18)20-2/h10-12,14,17H,4-9H2,1-3H3/b11-10+,13-12?
InChIKeyICHFLAARGJAZQQ-YXRPGFJPSA-N
MW298.38 g/mol
LogP2.54
Rot. Bonds10

About dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate

dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate (PubChem CID 154115140) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
PubChem CID154115140
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namedimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
SMILESCCCCCCCC(O)/C=C/C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-14(17)11-10-13(16(19)21-3)12-15(18)20-2/h10-12,14,17H,4-9H2,1-3H3/b11-10+,13-12?
InChIKeyICHFLAARGJAZQQ-YXRPGFJPSA-N
XLogP2.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate (CID 154115140) is dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate is CCCCCCCC(O)/C=C/C(=CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate?
The InChIKey is ICHFLAARGJAZQQ-YXRPGFJPSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-6-7-8-9-14(17)11-10-13(16(19)21-3)12-15(18)20-2/h10-12,14,17H,4-9H2,1-3H3/b11-10+,13-12?.
What are the key properties of dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate?
dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate has a molecular weight of 298.38 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate is sourced from PubChem (CID 154115140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).