ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate

C15H26O2 — CID 11128363

IUPACethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-8-17-13(16)12(15(5,6)7)10-9-11-14(2,3)4/h10-12H,8H2,1-7H3
InChIKeyWXGBORBRIWCOCF-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.97
Rot. Bonds3

About ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate

ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate (PubChem CID 11128363) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate
PubChem CID11128363
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H26O2/c1-8-17-13(16)12(15(5,6)7)10-9-11-14(2,3)4/h10-12H,8H2,1-7H3
InChIKeyWXGBORBRIWCOCF-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 3,3-dimethylpent-4-enoate
CID 82262
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
But-3-en-1-yl 2-methylbutanoate
CID 58752957
4-Pentenoic acid, 2-methyl-, propyl ester
CID 21313275
2-Methylpropyl 2-methylpent-4-enoate
CID 21489697
Ethyl 2-fluoro-2-propan-2-ylbut-3-enoate
CID 71480712
Ethyl 2-tert-butyl-2-fluorobut-3-enoate
CID 135080501
Ethyl 5,6,6-trimethylhepta-3,4-dienoate
CID 11127193
Ethyl 2,5,6,6-tetramethylhepta-3,4-dienoate
CID 15681079
Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester
CID 11009713
Ethyl 2,2-dimethylpent-4-enoate
CID 13111079
Ethyl 2-ethenylpent-4-enoate
CID 13444541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate (CID 11128363) is ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate is CCOC(=O)C(C=C=CC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
The InChIKey is WXGBORBRIWCOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-8-17-13(16)12(15(5,6)7)10-9-11-14(2,3)4/h10-12H,8H2,1-7H3.
What are the key properties of ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate?
ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate has a molecular weight of 238.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate is sourced from PubChem (CID 11128363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).