ethyl 3-(1-hydroxybutyl)tridec-2-enoate

C19H36O3 — CID 10348526

IUPACethyl 3-(1-hydroxybutyl)tridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCC)C(O)CCC
InChIInChI=1S/C19H36O3/c1-4-7-8-9-10-11-12-13-15-17(18(20)14-5-2)16-19(21)22-6-3/h16,18,20H,4-15H2,1-3H3
InChIKeyOOILHIAGPVMILC-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds14

About ethyl 3-(1-hydroxybutyl)tridec-2-enoate

ethyl 3-(1-hydroxybutyl)tridec-2-enoate (PubChem CID 10348526) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is ethyl 3-(1-hydroxybutyl)tridec-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxybutyl)tridec-2-enoate
PubChem CID10348526
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameethyl 3-(1-hydroxybutyl)tridec-2-enoate
SMILESCCCCCCCCCCC(=CC(=O)OCC)C(O)CCC
InChIInChI=1S/C19H36O3/c1-4-7-8-9-10-11-12-13-15-17(18(20)14-5-2)16-19(21)22-6-3/h16,18,20H,4-15H2,1-3H3
InChIKeyOOILHIAGPVMILC-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(1-hydroxybutyl)tridec-2-enoate
CID 10086902
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl 3,11-dihydroxytetradec-2-enoate
CID 146242224
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin
CID 141455613
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 2-hydroxyheptanoate
CID 12743783

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxybutyl)tridec-2-enoate?
The IUPAC name of ethyl 3-(1-hydroxybutyl)tridec-2-enoate (CID 10348526) is ethyl 3-(1-hydroxybutyl)tridec-2-enoate.
What is the SMILES notation for ethyl 3-(1-hydroxybutyl)tridec-2-enoate?
The canonical SMILES for ethyl 3-(1-hydroxybutyl)tridec-2-enoate is CCCCCCCCCCC(=CC(=O)OCC)C(O)CCC.
What is the InChIKey of ethyl 3-(1-hydroxybutyl)tridec-2-enoate?
The InChIKey is OOILHIAGPVMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-4-7-8-9-10-11-12-13-15-17(18(20)14-5-2)16-19(21)22-6-3/h16,18,20H,4-15H2,1-3H3.
What are the key properties of ethyl 3-(1-hydroxybutyl)tridec-2-enoate?
ethyl 3-(1-hydroxybutyl)tridec-2-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxybutyl)tridec-2-enoate is sourced from PubChem (CID 10348526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).