ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate

C16H26O3 — CID 134916445

IUPACethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
SMILESC=CC(O)C(C)(C=C=C(C)CCCC)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-9-10-13(4)11-12-16(5,14(17)7-2)15(18)19-8-3/h7,12,14,17H,2,6,8-10H2,1,3-5H3
InChIKeyDZQSBZVFICBIST-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.39
Rot. Bonds8

About ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate

ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate (PubChem CID 134916445) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
PubChem CID134916445
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
SMILESC=CC(O)C(C)(C=C=C(C)CCCC)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-9-10-13(4)11-12-16(5,14(17)7-2)15(18)19-8-3/h7,12,14,17H,2,6,8-10H2,1,3-5H3
InChIKeyDZQSBZVFICBIST-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
Ethyl 2-(1-hydroxyprop-2-enyl)-5-methylnona-3,4-dienoate
CID 15681088
[(2R)-hept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 16046332
Isobutyl erythro,threo-3-hydroxy-2-methyl-4-pentenoate
CID 73196157
ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
CID 134856908
Ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
CID 134916314
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
CID 134916402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate (CID 134916445) is ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate is C=CC(O)C(C)(C=C=C(C)CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate?
The InChIKey is DZQSBZVFICBIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-9-10-13(4)11-12-16(5,14(17)7-2)15(18)19-8-3/h7,12,14,17H,2,6,8-10H2,1,3-5H3.
What are the key properties of ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate?
ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate is sourced from PubChem (CID 134916445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).