octyl 3,3-dichloroprop-2-enoate

C11H18Cl2O2 — CID 15001319

IUPACoctyl 3,3-dichloroprop-2-enoate
SMILESCCCCCCCCOC(=O)C=C(Cl)Cl
InChIInChI=1S/C11H18Cl2O2/c1-2-3-4-5-6-7-8-15-11(14)9-10(12)13/h9H,2-8H2,1H3
InChIKeyJRZDJDCFMWEWNV-UHFFFAOYSA-N
MW253.17 g/mol
LogP4.21
Rot. Bonds8

About octyl 3,3-dichloroprop-2-enoate

octyl 3,3-dichloroprop-2-enoate (PubChem CID 15001319) has the molecular formula C11H18Cl2O2 and a molecular weight of 253.17 g/mol. Its IUPAC name is octyl 3,3-dichloroprop-2-enoate.

Molecular Properties

Compound Nameoctyl 3,3-dichloroprop-2-enoate
PubChem CID15001319
Molecular FormulaC11H18Cl2O2
Molecular Weight253.17 g/mol
Exact Mass252.07
IUPAC Nameoctyl 3,3-dichloroprop-2-enoate
SMILESCCCCCCCCOC(=O)C=C(Cl)Cl
InChIInChI=1S/C11H18Cl2O2/c1-2-3-4-5-6-7-8-15-11(14)9-10(12)13/h9H,2-8H2,1H3
InChIKeyJRZDJDCFMWEWNV-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 3,3-dichloroprop-2-enoate 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

octyl 3,3-dibromoprop-2-enoate
CID 15001320
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
decyl (Z)-3-aminobut-2-enoate
CID 86741101
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of octyl 3,3-dichloroprop-2-enoate?
The IUPAC name of octyl 3,3-dichloroprop-2-enoate (CID 15001319) is octyl 3,3-dichloroprop-2-enoate.
What is the SMILES notation for octyl 3,3-dichloroprop-2-enoate?
The canonical SMILES for octyl 3,3-dichloroprop-2-enoate is CCCCCCCCOC(=O)C=C(Cl)Cl.
What is the InChIKey of octyl 3,3-dichloroprop-2-enoate?
The InChIKey is JRZDJDCFMWEWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2O2/c1-2-3-4-5-6-7-8-15-11(14)9-10(12)13/h9H,2-8H2,1H3.
What are the key properties of octyl 3,3-dichloroprop-2-enoate?
octyl 3,3-dichloroprop-2-enoate has a molecular weight of 253.17 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,3-dichloroprop-2-enoate is sourced from PubChem (CID 15001319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).