hexyl (E)-2-methylbut-2-enoate

C11H20O2 — CID 637523

IUPAChexyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
InChIKeyJTCIUOKKVACNCK-BJMVGYQFSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds6

About hexyl (E)-2-methylbut-2-enoate

hexyl (E)-2-methylbut-2-enoate (PubChem CID 637523) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hexyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namehexyl (E)-2-methylbut-2-enoate
PubChem CID637523
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehexyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
InChIKeyJTCIUOKKVACNCK-BJMVGYQFSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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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Related Compounds

Hexyl methacrylate
CID 8872
1,6-Hexanediol, dimethacrylate
CID 81080
Isobutyl angelate
CID 5367807
Decyl methacrylate
CID 18510
Hexyl crotonate
CID 5366038
2-Butenoic acid, 2-methyl-, pentyl ester, (2Z)-
CID 6430804
Prenyl caproate
CID 173534
Octyl methacrylate
CID 16542
Dihexyl fumarate
CID 5271574
2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2Z)-
CID 5366155
1-Ethylhexyl tiglate
CID 6008212
2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-
CID 6437020

Frequently Asked Questions

What is the IUPAC name of hexyl (E)-2-methylbut-2-enoate?
The IUPAC name of hexyl (E)-2-methylbut-2-enoate (CID 637523) is hexyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for hexyl (E)-2-methylbut-2-enoate?
The canonical SMILES for hexyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-2-methylbut-2-enoate?
The InChIKey is JTCIUOKKVACNCK-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+.
What are the key properties of hexyl (E)-2-methylbut-2-enoate?
hexyl (E)-2-methylbut-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 637523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).