ethyl (E)-4-methylhex-4-enoate

C9H16O2 — CID 10888151

IUPACethyl (E)-4-methylhex-4-enoate
SMILESC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-8(3)6-7-9(10)11-5-2/h4H,5-7H2,1-3H3/b8-4+
InChIKeyYSFFFGCNKMPMQQ-XBXARRHUSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About ethyl (E)-4-methylhex-4-enoate

ethyl (E)-4-methylhex-4-enoate (PubChem CID 10888151) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (E)-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methylhex-4-enoate
PubChem CID10888151
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (E)-4-methylhex-4-enoate
SMILESC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-8(3)6-7-9(10)11-5-2/h4H,5-7H2,1-3H3/b8-4+
InChIKeyYSFFFGCNKMPMQQ-XBXARRHUSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellyl butyrate
CID 8835
Icosapent Ethyl
CID 9831415
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Hexenyl valerate, (3Z)-
CID 5367682
5-Octenyl propionate, (5Z)-
CID 11041412
Ethyl cis-4-heptenoate
CID 15824502
Geranyl valerate
CID 5365850
Ethyl arachidonate
CID 5367369
Citronellyl valerate
CID 61416
Ethyl 4-octenoate, (4E)-
CID 5352799
Ethyl 4-decenoate, (4E)-
CID 5362583

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methylhex-4-enoate?
The IUPAC name of ethyl (E)-4-methylhex-4-enoate (CID 10888151) is ethyl (E)-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-4-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-4-methylhex-4-enoate is C/C=C(\C)CCC(=O)OCC.
What is the InChIKey of ethyl (E)-4-methylhex-4-enoate?
The InChIKey is YSFFFGCNKMPMQQ-XBXARRHUSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(3)6-7-9(10)11-5-2/h4H,5-7H2,1-3H3/b8-4+.
What are the key properties of ethyl (E)-4-methylhex-4-enoate?
ethyl (E)-4-methylhex-4-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methylhex-4-enoate is sourced from PubChem (CID 10888151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).