propyl (E)-2-methylhept-2-enoate

C11H20O2 — CID 13122849

IUPACpropyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-10(3)11(12)13-9-5-2/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyZZUNCFLOHWQGBN-CSKARUKUSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds6

About propyl (E)-2-methylhept-2-enoate

propyl (E)-2-methylhept-2-enoate (PubChem CID 13122849) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is propyl (E)-2-methylhept-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-methylhept-2-enoate
PubChem CID13122849
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepropyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-10(3)11(12)13-9-5-2/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyZZUNCFLOHWQGBN-CSKARUKUSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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

propyl 2-methyltridec-2-enoate
CID 174821186
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
2-cyanoethyl 2-methylhept-2-enoate
CID 174782105
propyl 2-hydroxyhept-2-enoate
CID 87467247
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
methyl (E)-2-methylhept-2-enoate
CID 13122847
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139

Frequently Asked Questions

What is the IUPAC name of propyl (E)-2-methylhept-2-enoate?
The IUPAC name of propyl (E)-2-methylhept-2-enoate (CID 13122849) is propyl (E)-2-methylhept-2-enoate.
What is the SMILES notation for propyl (E)-2-methylhept-2-enoate?
The canonical SMILES for propyl (E)-2-methylhept-2-enoate is CCCC/C=C(\C)C(=O)OCCC.
What is the InChIKey of propyl (E)-2-methylhept-2-enoate?
The InChIKey is ZZUNCFLOHWQGBN-CSKARUKUSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-10(3)11(12)13-9-5-2/h8H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of propyl (E)-2-methylhept-2-enoate?
propyl (E)-2-methylhept-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-methylhept-2-enoate is sourced from PubChem (CID 13122849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).