ethyl 3,12-dihydroxydodec-2-enoate

C14H26O4 — CID 146242205

IUPACethyl 3,12-dihydroxydodec-2-enoate
SMILESCCOC(=O)C=C(O)CCCCCCCCCO
InChIInChI=1S/C14H26O4/c1-2-18-14(17)12-13(16)10-8-6-4-3-5-7-9-11-15/h12,15-16H,2-11H2,1H3
InChIKeyJNPQKGQBGSBZCT-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.10
Rot. Bonds11

About ethyl 3,12-dihydroxydodec-2-enoate

ethyl 3,12-dihydroxydodec-2-enoate (PubChem CID 146242205) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3,12-dihydroxydodec-2-enoate.

Molecular Properties

Compound Nameethyl 3,12-dihydroxydodec-2-enoate
PubChem CID146242205
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl 3,12-dihydroxydodec-2-enoate
SMILESCCOC(=O)C=C(O)CCCCCCCCCO
InChIInChI=1S/C14H26O4/c1-2-18-14(17)12-13(16)10-8-6-4-3-5-7-9-11-15/h12,15-16H,2-11H2,1H3
InChIKeyJNPQKGQBGSBZCT-UHFFFAOYSA-N
XLogP3.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.10
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

methyl 3,16-dihydroxyhexadec-2-enoate
CID 146242421
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl 3,11-dihydroxytetradec-2-enoate
CID 146242224
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3-decyltridec-2-enoate
CID 170650468
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper diethyl (E)-3-hydroxypent-2-enedioate
CID 54713012
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251

Frequently Asked Questions

What is the IUPAC name of ethyl 3,12-dihydroxydodec-2-enoate?
The IUPAC name of ethyl 3,12-dihydroxydodec-2-enoate (CID 146242205) is ethyl 3,12-dihydroxydodec-2-enoate.
What is the SMILES notation for ethyl 3,12-dihydroxydodec-2-enoate?
The canonical SMILES for ethyl 3,12-dihydroxydodec-2-enoate is CCOC(=O)C=C(O)CCCCCCCCCO.
What is the InChIKey of ethyl 3,12-dihydroxydodec-2-enoate?
The InChIKey is JNPQKGQBGSBZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-2-18-14(17)12-13(16)10-8-6-4-3-5-7-9-11-15/h12,15-16H,2-11H2,1H3.
What are the key properties of ethyl 3,12-dihydroxydodec-2-enoate?
ethyl 3,12-dihydroxydodec-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,12-dihydroxydodec-2-enoate is sourced from PubChem (CID 146242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).