[(E)-hex-3-enyl] 2-chloroacetate

C8H13ClO2 — CID 5352553

IUPAC[(E)-hex-3-enyl] 2-chloroacetate
SMILESCC/C=C/CCOC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyWPCPCOLQASJMNK-ONEGZZNKSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About [(E)-hex-3-enyl] 2-chloroacetate

[(E)-hex-3-enyl] 2-chloroacetate (PubChem CID 5352553) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2-chloroacetate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2-chloroacetate
PubChem CID5352553
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-hex-3-enyl] 2-chloroacetate
SMILESCC/C=C/CCOC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyWPCPCOLQASJMNK-ONEGZZNKSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-hex-3-enyl] 2-chloroacetate 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

[(E,2S)-2-chlorotridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162890048
2-Chlorotrideca-3,11-dien-5,7,9-triynyl acetate
CID 162957752
[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162957753
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
Methyl 5-chloropent-3-enoate
CID 5370361
Xnrbufdtuvcurq-xvnbxdojsa-
CID 12434499
trans-2,5-Dichloroacetoxy-2,5-dimethyl-3-hexene
CID 129721336
2-Chlorotridec-3-en-5,7,9,11-tetraynyl acetate
CID 162890046
3-Buten-1-ol, chloroacetate
CID 527591
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554
(E)-3-Hexen-1-ol, trichloroacetate
CID 5352556

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 2-chloroacetate?
The IUPAC name of [(E)-hex-3-enyl] 2-chloroacetate (CID 5352553) is [(E)-hex-3-enyl] 2-chloroacetate.
What is the SMILES notation for [(E)-hex-3-enyl] 2-chloroacetate?
The canonical SMILES for [(E)-hex-3-enyl] 2-chloroacetate is CC/C=C/CCOC(=O)CCl.
What is the InChIKey of [(E)-hex-3-enyl] 2-chloroacetate?
The InChIKey is WPCPCOLQASJMNK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3/b4-3+.
What are the key properties of [(E)-hex-3-enyl] 2-chloroacetate?
[(E)-hex-3-enyl] 2-chloroacetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 2-chloroacetate is sourced from PubChem (CID 5352553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).