ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate

C18H32O3 — CID 134916402

IUPACethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
SMILESCCCCC(C)=C=CC(C)(C(=O)OCC)C(O)C(C)(C)C
InChIInChI=1S/C18H32O3/c1-8-10-11-14(3)12-13-18(7,16(20)21-9-2)15(19)17(4,5)6/h13,15,19H,8-11H2,1-7H3
InChIKeyCKONFXYUCLBJOL-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate

ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate (PubChem CID 134916402) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
PubChem CID134916402
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
SMILESCCCCC(C)=C=CC(C)(C(=O)OCC)C(O)C(C)(C)C
InChIInChI=1S/C18H32O3/c1-8-10-11-14(3)12-13-18(7,16(20)21-9-2)15(19)17(4,5)6/h13,15,19H,8-11H2,1-7H3
InChIKeyCKONFXYUCLBJOL-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
Ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
CID 134916314
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
CID 134916422
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134916423
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
CID 134916445
ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 134977277
Ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate
CID 134983320
ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate
CID 10104691
ethyl (Z)-3-hydroxy-2,2,4-trimethyl-5-tributylstannylpent-4-enoate
CID 11317498
4-Pentenoic acid, 3-hydroxy-2,2,4-trimethyl-, ethyl ester
CID 11446766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate (CID 134916402) is ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate is CCCCC(C)=C=CC(C)(C(=O)OCC)C(O)C(C)(C)C.
What is the InChIKey of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate?
The InChIKey is CKONFXYUCLBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-8-10-11-14(3)12-13-18(7,16(20)21-9-2)15(19)17(4,5)6/h13,15,19H,8-11H2,1-7H3.
What are the key properties of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate?
ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate has a molecular weight of 296.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate is sourced from PubChem (CID 134916402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).