[(E)-3-methyloct-2-en-4-yl] prop-2-enoate

C12H20O2 — CID 11241024

IUPAC[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCC)/C(C)=C/C
InChIInChI=1S/C12H20O2/c1-5-8-9-11(10(4)6-2)14-12(13)7-3/h6-7,11H,3,5,8-9H2,1-2,4H3/b10-6+
InChIKeyZZSNTDKIVCNXSZ-UXBLZVDNSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds6

About [(E)-3-methyloct-2-en-4-yl] prop-2-enoate

[(E)-3-methyloct-2-en-4-yl] prop-2-enoate (PubChem CID 11241024) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E)-3-methyloct-2-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
PubChem CID11241024
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCCC)/C(C)=C/C
InChIInChI=1S/C12H20O2/c1-5-8-9-11(10(4)6-2)14-12(13)7-3/h6-7,11H,3,5,8-9H2,1-2,4H3/b10-6+
InChIKeyZZSNTDKIVCNXSZ-UXBLZVDNSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecan-5-yl prop-2-enoate
CID 141073146
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
pentadecan-4-yl prop-2-enoate
CID 543287
dodecan-3-yl prop-2-enoate
CID 543279
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
CID 166728962

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyloct-2-en-4-yl] prop-2-enoate?
The IUPAC name of [(E)-3-methyloct-2-en-4-yl] prop-2-enoate (CID 11241024) is [(E)-3-methyloct-2-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(E)-3-methyloct-2-en-4-yl] prop-2-enoate?
The canonical SMILES for [(E)-3-methyloct-2-en-4-yl] prop-2-enoate is C=CC(=O)OC(CCCC)/C(C)=C/C.
What is the InChIKey of [(E)-3-methyloct-2-en-4-yl] prop-2-enoate?
The InChIKey is ZZSNTDKIVCNXSZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-8-9-11(10(4)6-2)14-12(13)7-3/h6-7,11H,3,5,8-9H2,1-2,4H3/b10-6+.
What are the key properties of [(E)-3-methyloct-2-en-4-yl] prop-2-enoate?
[(E)-3-methyloct-2-en-4-yl] prop-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyloct-2-en-4-yl] prop-2-enoate is sourced from PubChem (CID 11241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).