pentan-2-yl (E)-2,4-dimethylhex-2-enoate

C13H24O2 — CID 91749763

IUPACpentan-2-yl (E)-2,4-dimethylhex-2-enoate
SMILESCCCC(C)OC(=O)/C(C)=C/C(C)CC
InChIInChI=1S/C13H24O2/c1-6-8-12(5)15-13(14)11(4)9-10(3)7-2/h9-10,12H,6-8H2,1-5H3/b11-9+
InChIKeyFLBCJCLWPGKDDQ-PKNBQFBNSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds6

About pentan-2-yl (E)-2,4-dimethylhex-2-enoate

pentan-2-yl (E)-2,4-dimethylhex-2-enoate (PubChem CID 91749763) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is pentan-2-yl (E)-2,4-dimethylhex-2-enoate.

Molecular Properties

Compound Namepentan-2-yl (E)-2,4-dimethylhex-2-enoate
PubChem CID91749763
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namepentan-2-yl (E)-2,4-dimethylhex-2-enoate
SMILESCCCC(C)OC(=O)/C(C)=C/C(C)CC
InChIInChI=1S/C13H24O2/c1-6-8-12(5)15-13(14)11(4)9-10(3)7-2/h9-10,12H,6-8H2,1-5H3/b11-9+
InChIKeyFLBCJCLWPGKDDQ-PKNBQFBNSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
azane;pentan-2-yl acetate
CID 174372937
pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
CID 143290658
methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
CID 163048839
methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 162967273
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
pentan-2-yl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 134229849
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
pentan-2-yl N-methylcarbamate
CID 87800864

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (E)-2,4-dimethylhex-2-enoate?
The IUPAC name of pentan-2-yl (E)-2,4-dimethylhex-2-enoate (CID 91749763) is pentan-2-yl (E)-2,4-dimethylhex-2-enoate.
What is the SMILES notation for pentan-2-yl (E)-2,4-dimethylhex-2-enoate?
The canonical SMILES for pentan-2-yl (E)-2,4-dimethylhex-2-enoate is CCCC(C)OC(=O)/C(C)=C/C(C)CC.
What is the InChIKey of pentan-2-yl (E)-2,4-dimethylhex-2-enoate?
The InChIKey is FLBCJCLWPGKDDQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-8-12(5)15-13(14)11(4)9-10(3)7-2/h9-10,12H,6-8H2,1-5H3/b11-9+.
What are the key properties of pentan-2-yl (E)-2,4-dimethylhex-2-enoate?
pentan-2-yl (E)-2,4-dimethylhex-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (E)-2,4-dimethylhex-2-enoate is sourced from PubChem (CID 91749763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).