ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate

C16H26O3 — CID 134983320

IUPACethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate
SMILESC=CCC(O)C(C=C=C(C)CCCC)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-10-13(4)11-12-14(15(17)9-6-2)16(18)19-7-3/h6,12,14-15,17H,2,5,7-10H2,1,3-4H3
InChIKeyFVYJNGNHSPFNGE-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.39
Rot. Bonds9

About ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate

ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate (PubChem CID 134983320) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate
PubChem CID134983320
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate
SMILESC=CCC(O)C(C=C=C(C)CCCC)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-10-13(4)11-12-14(15(17)9-6-2)16(18)19-7-3/h6,12,14-15,17H,2,5,7-10H2,1,3-4H3
InChIKeyFVYJNGNHSPFNGE-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
ethyl (3R)-3-hydroxyhex-5-enoate
CID 14110567
3-Hydroxy-2-methylhept-6-enoic acid
CID 14924162
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
4-Ethyl-3-hydroxyhept-6-enoic acid
CID 86646121
Ethyl 6-hydroxycyclohex-3-ene-1-carboxylate
CID 556340
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475
Ethyl 2-(1-hydroxyethyl)but-3-enoate
CID 10397078
(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentanoic acid
CID 10855740
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate (CID 134983320) is ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate is C=CCC(O)C(C=C=C(C)CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate?
The InChIKey is FVYJNGNHSPFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-8-10-13(4)11-12-14(15(17)9-6-2)16(18)19-7-3/h6,12,14-15,17H,2,5,7-10H2,1,3-4H3.
What are the key properties of ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate?
ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate is sourced from PubChem (CID 134983320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).