8-chlorooctyl (E)-2-methylbut-2-enoate

C13H23ClO2 — CID 91701894

IUPAC8-chlorooctyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCCCl
InChIInChI=1S/C13H23ClO2/c1-3-12(2)13(15)16-11-9-7-5-4-6-8-10-14/h3H,4-11H2,1-2H3/b12-3+
InChIKeyQFVXQSRIDYIPGG-KGVSQERTSA-N
MW246.78 g/mol
LogP4.08
Rot. Bonds9

About 8-chlorooctyl (E)-2-methylbut-2-enoate

8-chlorooctyl (E)-2-methylbut-2-enoate (PubChem CID 91701894) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 8-chlorooctyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name8-chlorooctyl (E)-2-methylbut-2-enoate
PubChem CID91701894
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name8-chlorooctyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCCCl
InChIInChI=1S/C13H23ClO2/c1-3-12(2)13(15)16-11-9-7-5-4-6-8-10-14/h3H,4-11H2,1-2H3/b12-3+
InChIKeyQFVXQSRIDYIPGG-KGVSQERTSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.08
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Chlorohexyl 2-methylprop-2-enoate
CID 15153814
Nonyl 2-methylisocrotonate
CID 5383736
Octyl 2-methylisocrotonate
CID 6432944
nonyl (E)-2-methylbut-2-enoate
CID 5991069
decyl (E)-2-methylbut-2-enoate
CID 6365865
Octyl angelate
CID 6365870
Heptyl (E)-2-methylbut-2-enoate
CID 20234532
Undecyl (E)-2-methylbut-2-enoate
CID 91701896
Decyl 2-methylisocrotonate
CID 6432941
heptyl (2Z)-2-methylbut-2-enoate
CID 88637128
Fumaric acid, 10-chlorodecyl decyl ester
CID 91692571
Fumaric acid, 10-chlorodecyl hexyl ester
CID 91692665

Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl (E)-2-methylbut-2-enoate?
The IUPAC name of 8-chlorooctyl (E)-2-methylbut-2-enoate (CID 91701894) is 8-chlorooctyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 8-chlorooctyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 8-chlorooctyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCCCCCCCl.
What is the InChIKey of 8-chlorooctyl (E)-2-methylbut-2-enoate?
The InChIKey is QFVXQSRIDYIPGG-KGVSQERTSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-3-12(2)13(15)16-11-9-7-5-4-6-8-10-14/h3H,4-11H2,1-2H3/b12-3+.
What are the key properties of 8-chlorooctyl (E)-2-methylbut-2-enoate?
8-chlorooctyl (E)-2-methylbut-2-enoate has a molecular weight of 246.78 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91701894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).