hexyl (E)-hex-2-enoate

C12H22O2 — CID 6435861

IUPAChexyl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
InChIKeyNGQTTWDHJIMWOI-CSKARUKUSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About hexyl (E)-hex-2-enoate

hexyl (E)-hex-2-enoate (PubChem CID 6435861) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hexyl (E)-hex-2-enoate.

Molecular Properties

Compound Namehexyl (E)-hex-2-enoate
PubChem CID6435861
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehexyl (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
InChIKeyNGQTTWDHJIMWOI-CSKARUKUSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of hexyl (E)-hex-2-enoate?
The IUPAC name of hexyl (E)-hex-2-enoate (CID 6435861) is hexyl (E)-hex-2-enoate.
What is the SMILES notation for hexyl (E)-hex-2-enoate?
The canonical SMILES for hexyl (E)-hex-2-enoate is CCC/C=C/C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-hex-2-enoate?
The InChIKey is NGQTTWDHJIMWOI-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+.
What are the key properties of hexyl (E)-hex-2-enoate?
hexyl (E)-hex-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-hex-2-enoate is sourced from PubChem (CID 6435861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).