hexan-2-yl (E)-2-methylhex-2-enoate

C13H24O2 — CID 91749758

IUPAChexan-2-yl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)CCCC
InChIInChI=1S/C13H24O2/c1-5-7-9-11(3)13(14)15-12(4)10-8-6-2/h9,12H,5-8,10H2,1-4H3/b11-9+
InChIKeyLELSOENIOMPKED-PKNBQFBNSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds7

About hexan-2-yl (E)-2-methylhex-2-enoate

hexan-2-yl (E)-2-methylhex-2-enoate (PubChem CID 91749758) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is hexan-2-yl (E)-2-methylhex-2-enoate.

Molecular Properties

Compound Namehexan-2-yl (E)-2-methylhex-2-enoate
PubChem CID91749758
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namehexan-2-yl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)CCCC
InChIInChI=1S/C13H24O2/c1-5-7-9-11(3)13(14)15-12(4)10-8-6-2/h9,12H,5-8,10H2,1-4H3/b11-9+
InChIKeyLELSOENIOMPKED-PKNBQFBNSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl (E)-2-methylhex-2-enoate?
The IUPAC name of hexan-2-yl (E)-2-methylhex-2-enoate (CID 91749758) is hexan-2-yl (E)-2-methylhex-2-enoate.
What is the SMILES notation for hexan-2-yl (E)-2-methylhex-2-enoate?
The canonical SMILES for hexan-2-yl (E)-2-methylhex-2-enoate is CCC/C=C(\C)C(=O)OC(C)CCCC.
What is the InChIKey of hexan-2-yl (E)-2-methylhex-2-enoate?
The InChIKey is LELSOENIOMPKED-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-7-9-11(3)13(14)15-12(4)10-8-6-2/h9,12H,5-8,10H2,1-4H3/b11-9+.
What are the key properties of hexan-2-yl (E)-2-methylhex-2-enoate?
hexan-2-yl (E)-2-methylhex-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl (E)-2-methylhex-2-enoate is sourced from PubChem (CID 91749758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).