ethyl 3,11-dihydroxytetradec-2-enoate

C16H30O4 — CID 146242224

IUPACethyl 3,11-dihydroxytetradec-2-enoate
SMILESCCCC(O)CCCCCCCC(O)=CC(=O)OCC
InChIInChI=1S/C16H30O4/c1-3-10-14(17)11-8-6-5-7-9-12-15(18)13-16(19)20-4-2/h13-14,17-18H,3-12H2,1-2H3
InChIKeyXDGCECSUFBFRNY-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.88
Rot. Bonds12

About ethyl 3,11-dihydroxytetradec-2-enoate

ethyl 3,11-dihydroxytetradec-2-enoate (PubChem CID 146242224) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is ethyl 3,11-dihydroxytetradec-2-enoate.

Molecular Properties

Compound Nameethyl 3,11-dihydroxytetradec-2-enoate
PubChem CID146242224
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nameethyl 3,11-dihydroxytetradec-2-enoate
SMILESCCCC(O)CCCCCCCC(O)=CC(=O)OCC
InChIInChI=1S/C16H30O4/c1-3-10-14(17)11-8-6-5-7-9-12-15(18)13-16(19)20-4-2/h13-14,17-18H,3-12H2,1-2H3
InChIKeyXDGCECSUFBFRNY-UHFFFAOYSA-N
XLogP3.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,12-dihydroxydodec-2-enoate
CID 146242205
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl (Z)-3-(1-hydroxybutyl)tridec-2-enoate
CID 10086902
ethyl 3-(1-hydroxybutyl)tridec-2-enoate
CID 10348526
24-hydroxyheptacosanoic acid
CID 169277120
16,19-dihydroxydocosanoic acid
CID 169277473
ethyl hexanoate;icosan-9-ol
CID 170307384
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
ethyl 9-hydroxyhexadecanoate
CID 129223650
(4S,12S)-4,12-dihydroxypentadecanoic acid
CID 163083389
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864

Frequently Asked Questions

What is the IUPAC name of ethyl 3,11-dihydroxytetradec-2-enoate?
The IUPAC name of ethyl 3,11-dihydroxytetradec-2-enoate (CID 146242224) is ethyl 3,11-dihydroxytetradec-2-enoate.
What is the SMILES notation for ethyl 3,11-dihydroxytetradec-2-enoate?
The canonical SMILES for ethyl 3,11-dihydroxytetradec-2-enoate is CCCC(O)CCCCCCCC(O)=CC(=O)OCC.
What is the InChIKey of ethyl 3,11-dihydroxytetradec-2-enoate?
The InChIKey is XDGCECSUFBFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-10-14(17)11-8-6-5-7-9-12-15(18)13-16(19)20-4-2/h13-14,17-18H,3-12H2,1-2H3.
What are the key properties of ethyl 3,11-dihydroxytetradec-2-enoate?
ethyl 3,11-dihydroxytetradec-2-enoate has a molecular weight of 286.41 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,11-dihydroxytetradec-2-enoate is sourced from PubChem (CID 146242224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).