ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate

C14H24O2 — CID 134988396

IUPACethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C)C=C=C(C)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-8-16-12(15)14(6,7)10-9-11(2)13(3,4)5/h10H,8H2,1-7H3
InChIKeyAOGNFXKBQNAYEA-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.72
Rot. Bonds3

About ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate

ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate (PubChem CID 134988396) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
PubChem CID134988396
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C)C=C=C(C)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-8-16-12(15)14(6,7)10-9-11(2)13(3,4)5/h10H,8H2,1-7H3
InChIKeyAOGNFXKBQNAYEA-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
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CID 92524239
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
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ethyl (2S)-2-acetyl-2-methylpent-4-enoate
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ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate (CID 134988396) is ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate is CCOC(=O)C(C)(C)C=C=C(C)C(C)(C)C.
What is the InChIKey of ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate?
The InChIKey is AOGNFXKBQNAYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-8-16-12(15)14(6,7)10-9-11(2)13(3,4)5/h10H,8H2,1-7H3.
What are the key properties of ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate?
ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate has a molecular weight of 224.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,5,6,6-pentamethylhepta-3,4-dienoate is sourced from PubChem (CID 134988396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).