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

C12H22O2 — CID 91749757

IUPAChexan-2-yl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC(C)CCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-12(13)14-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+
InChIKeyOEDQTUDHYNDTHX-CSKARUKUSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

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

hexan-2-yl (E)-hex-2-enoate (PubChem CID 91749757) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hexan-2-yl (E)-hex-2-enoate.

Molecular Properties

Compound Namehexan-2-yl (E)-hex-2-enoate
PubChem CID91749757
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehexan-2-yl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC(C)CCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-12(13)14-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+
InChIKeyOEDQTUDHYNDTHX-CSKARUKUSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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)-hex-2-enoate?
The IUPAC name of hexan-2-yl (E)-hex-2-enoate (CID 91749757) is hexan-2-yl (E)-hex-2-enoate.
What is the SMILES notation for hexan-2-yl (E)-hex-2-enoate?
The canonical SMILES for hexan-2-yl (E)-hex-2-enoate is CCC/C=C/C(=O)OC(C)CCCC.
What is the InChIKey of hexan-2-yl (E)-hex-2-enoate?
The InChIKey is OEDQTUDHYNDTHX-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-10-12(13)14-11(3)9-7-5-2/h8,10-11H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of hexan-2-yl (E)-hex-2-enoate?
hexan-2-yl (E)-hex-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 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)-hex-2-enoate is sourced from PubChem (CID 91749757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).