2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate

C13H23ClO2 — CID 10776855

IUPAC2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate
SMILESCCCCC/C(Cl)=C/C(=O)OC(C)(C)CC
InChIInChI=1S/C13H23ClO2/c1-5-7-8-9-11(14)10-12(15)16-13(3,4)6-2/h10H,5-9H2,1-4H3/b11-10-
InChIKeyKCSKWXCVBTXDFY-KHPPLWFESA-N
MW246.78 g/mol
LogP4.42
Rot. Bonds7

About 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate

2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate (PubChem CID 10776855) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate.

Molecular Properties

Compound Name2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate
PubChem CID10776855
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate
SMILESCCCCC/C(Cl)=C/C(=O)OC(C)(C)CC
InChIInChI=1S/C13H23ClO2/c1-5-7-8-9-11(14)10-12(15)16-13(3,4)6-2/h10H,5-9H2,1-4H3/b11-10-
InChIKeyKCSKWXCVBTXDFY-KHPPLWFESA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.42
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'}

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Related Compounds

tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate
CID 177342673
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
4,5-Ditert-butyl-5-chlorofuran-2-one
CID 348297
prop-2-enyl (E)-3-chlorooct-2-enoate
CID 11117470
(E)-Ethyl 7-chloro-3-methylhept-2-enoate
CID 86619563
tert-butyl (Z)-5-chloro-3-methylpent-2-enoate
CID 88486909
tert-Butyl 3-methylhept-2-enoate
CID 89976405
Ethyl 7-chloro-3-methylhept-2-enoate
CID 90780035
methyl (Z)-3-chloronon-2-enoate
CID 100933436
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
CID 142038410
Tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
CID 10335477
propan-2-yl (Z)-3-chlorooct-2-enoate
CID 10727569

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate?
The IUPAC name of 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate (CID 10776855) is 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate.
What is the SMILES notation for 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate?
The canonical SMILES for 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate is CCCCC/C(Cl)=C/C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate?
The InChIKey is KCSKWXCVBTXDFY-KHPPLWFESA-N. The full InChI is InChI=1S/C13H23ClO2/c1-5-7-8-9-11(14)10-12(15)16-13(3,4)6-2/h10H,5-9H2,1-4H3/b11-10-.
What are the key properties of 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate?
2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate has a molecular weight of 246.78 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate is sourced from PubChem (CID 10776855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).