ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate

C11H15FO4 — CID 54055160

IUPACethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)C(F)=CC(C)=CCOC(C)=O
InChIInChI=1S/C11H15FO4/c1-4-15-11(14)10(12)7-8(2)5-6-16-9(3)13/h5,7H,4,6H2,1-3H3
InChIKeyLVSKXCKCXNHUNB-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.91
Rot. Bonds5

About ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate

ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate (PubChem CID 54055160) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate
PubChem CID54055160
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Nameethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)C(F)=CC(C)=CCOC(C)=O
InChIInChI=1S/C11H15FO4/c1-4-15-11(14)10(12)7-8(2)5-6-16-9(3)13/h5,7H,4,6H2,1-3H3
InChIKeyLVSKXCKCXNHUNB-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 3018771
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CID 6436311
Ethyl 2,4,7-decatrienoate, (2E,4Z,7Z)-
CID 71587513
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
Ethyl 2,4,7-decatrienoate, (2E,4E,7Z)-
CID 71587096
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
CID 20056444
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (Z)-2-fluorohex-2-enoate
CID 10920811
Jwcziyixbasbfh-votsokgwsa-
CID 12705931
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate
CID 25246190

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate?
The IUPAC name of ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate (CID 54055160) is ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate is CCOC(=O)C(F)=CC(C)=CCOC(C)=O.
What is the InChIKey of ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate?
The InChIKey is LVSKXCKCXNHUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4/c1-4-15-11(14)10(12)7-8(2)5-6-16-9(3)13/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate?
ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate has a molecular weight of 230.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyloxy-2-fluoro-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 54055160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).