tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate

C13H21ClO2 — CID 10900887

IUPACtert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate
SMILESC/C(=C\CCl)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H21ClO2/c1-11(9-10-14)7-5-6-8-12(15)16-13(2,3)4/h6,8-9H,5,7,10H2,1-4H3/b8-6+,11-9+
InChIKeyQBCKNLMSHVHBJI-ZOIFJEAISA-N
MW244.76 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate

tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate (PubChem CID 10900887) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate
PubChem CID10900887
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Nametert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate
SMILESC/C(=C\CCl)CC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H21ClO2/c1-11(9-10-14)7-5-6-8-12(15)16-13(2,3)4/h6,8-9H,5,7,10H2,1-4H3/b8-6+,11-9+
InChIKeyQBCKNLMSHVHBJI-ZOIFJEAISA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate 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

t-butyl(E)-2,6-heptadienoate
CID 10986921
2-Hexenoic acid tert-butyl ester
CID 11159574
(E)-tert-Butyl hept-2-enoate
CID 15636290
tert-Butyl hex-2-enoate
CID 71354133
2-Octenoic acid, 1,1-dimethylethyl ester, (2E)-
CID 11229387
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
tert-butyl (2E,4E)-2-methylnona-2,4-dienoate
CID 92042252
tert-butyl (2E,4E)-5-methylnona-2,4-dienoate
CID 176435999
tert-butyl (E)-5-chloropent-2-enoate
CID 13484265
tert-butyl (E)-3-methylhex-2-enoate
CID 13159334
propyl (E)-4-chlorohept-2-enoate
CID 20288686
Tert-butyl 2-methylhept-2-enoate
CID 53928357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate?
The IUPAC name of tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate (CID 10900887) is tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate.
What is the SMILES notation for tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate?
The canonical SMILES for tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate is C/C(=C\CCl)CC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate?
The InChIKey is QBCKNLMSHVHBJI-ZOIFJEAISA-N. The full InChI is InChI=1S/C13H21ClO2/c1-11(9-10-14)7-5-6-8-12(15)16-13(2,3)4/h6,8-9H,5,7,10H2,1-4H3/b8-6+,11-9+.
What are the key properties of tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate?
tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate has a molecular weight of 244.76 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate is sourced from PubChem (CID 10900887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).