3-methylpentan-2-yl (E)-hex-2-enoate

C12H22O2 — CID 91749782

IUPAC3-methylpentan-2-yl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC(C)C(C)CC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-12(13)14-11(4)10(3)6-2/h8-11H,5-7H2,1-4H3/b9-8+
InChIKeyDKSSXDVHHRADLJ-CMDGGOBGSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About 3-methylpentan-2-yl (E)-hex-2-enoate

3-methylpentan-2-yl (E)-hex-2-enoate (PubChem CID 91749782) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methylpentan-2-yl (E)-hex-2-enoate.

Molecular Properties

Compound Name3-methylpentan-2-yl (E)-hex-2-enoate
PubChem CID91749782
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methylpentan-2-yl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC(C)C(C)CC
InChIInChI=1S/C12H22O2/c1-5-7-8-9-12(13)14-11(4)10(3)6-2/h8-11H,5-7H2,1-4H3/b9-8+
InChIKeyDKSSXDVHHRADLJ-CMDGGOBGSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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 3-methylpentan-2-yl (E)-hex-2-enoate?
The IUPAC name of 3-methylpentan-2-yl (E)-hex-2-enoate (CID 91749782) is 3-methylpentan-2-yl (E)-hex-2-enoate.
What is the SMILES notation for 3-methylpentan-2-yl (E)-hex-2-enoate?
The canonical SMILES for 3-methylpentan-2-yl (E)-hex-2-enoate is CCC/C=C/C(=O)OC(C)C(C)CC.
What is the InChIKey of 3-methylpentan-2-yl (E)-hex-2-enoate?
The InChIKey is DKSSXDVHHRADLJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-9-12(13)14-11(4)10(3)6-2/h8-11H,5-7H2,1-4H3/b9-8+.
What are the key properties of 3-methylpentan-2-yl (E)-hex-2-enoate?
3-methylpentan-2-yl (E)-hex-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-yl (E)-hex-2-enoate is sourced from PubChem (CID 91749782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).