4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate

C14H24O3 — CID 137492210

IUPAC4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCCCCO
InChIInChI=1S/C14H24O3/c1-12(2)7-6-8-13(3)11-14(16)17-10-5-4-9-15/h7,11,15H,4-6,8-10H2,1-3H3/b13-11+
InChIKeyRUMWIUDFJVYZOP-ACCUITESSA-N
MW240.34 g/mol
LogP2.99
Rot. Bonds8

About 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate

4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 137492210) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID137492210
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCCCCO
InChIInChI=1S/C14H24O3/c1-12(2)7-6-8-13(3)11-14(16)17-10-5-4-9-15/h7,11,15H,4-6,8-10H2,1-3H3/b13-11+
InChIKeyRUMWIUDFJVYZOP-ACCUITESSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 148956116
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
CID 118183203
[(8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl] 2,3-dihydroxypropanoate
CID 161142340
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 137492210) is 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is RUMWIUDFJVYZOP-ACCUITESSA-N. The full InChI is InChI=1S/C14H24O3/c1-12(2)7-6-8-13(3)11-14(16)17-10-5-4-9-15/h7,11,15H,4-6,8-10H2,1-3H3/b13-11+.
What are the key properties of 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate?
4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 240.34 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 137492210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).