ethyl (Z)-3,12-dihydroxydodec-5-enoate

C14H26O4 — CID 146253641

IUPACethyl (Z)-3,12-dihydroxydodec-5-enoate
SMILESCCOC(=O)CC(O)C/C=C\CCCCCCO
InChIInChI=1S/C14H26O4/c1-2-18-14(17)12-13(16)10-8-6-4-3-5-7-9-11-15/h6,8,13,15-16H,2-5,7,9-12H2,1H3/b8-6-
InChIKeyMTYDOCXLUBGRBB-VURMDHGXSA-N
MW258.36 g/mol
LogP2.19
Rot. Bonds11

About ethyl (Z)-3,12-dihydroxydodec-5-enoate

ethyl (Z)-3,12-dihydroxydodec-5-enoate (PubChem CID 146253641) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl (Z)-3,12-dihydroxydodec-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,12-dihydroxydodec-5-enoate
PubChem CID146253641
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl (Z)-3,12-dihydroxydodec-5-enoate
SMILESCCOC(=O)CC(O)C/C=C\CCCCCCO
InChIInChI=1S/C14H26O4/c1-2-18-14(17)12-13(16)10-8-6-4-3-5-7-9-11-15/h6,8,13,15-16H,2-5,7,9-12H2,1H3/b8-6-
InChIKeyMTYDOCXLUBGRBB-VURMDHGXSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3,11-dihydroxydodec-5-enoate
CID 146253673
ethyl (E)-10-hydroxydec-4-enoate
CID 11344916
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
ethyl 9,10-dihydroxyhexadecanoate;ethyl 9,16-dihydroxyhexadecanoate;ethyl 10,16-dihydroxyhexadecanoate;ethyl hexadecanoate;ethyl (Z)-hexadec-9-enoate;ethyl (E)-hexadec-9-enoate;ethyl 9-hydroxyhexadecanoate;ethyl 10-hydroxyhexadecanoate;ethyl 16-hydroxyhexadecanoate;ethyl (Z)-16-hydroxyhexadec-9-enoate;ethyl (E)-16-hydroxyhexadec-9-enoate;ethyl 9,10,16-trihydroxyhexadecanoate
CID 159123238
methyl (E,3S)-3-hydroxydec-5-enoate
CID 642276
3-hydroxytetradec-5-enoic acid
CID 73443469
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate
CID 159660454

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3,12-dihydroxydodec-5-enoate?
The IUPAC name of ethyl (Z)-3,12-dihydroxydodec-5-enoate (CID 146253641) is ethyl (Z)-3,12-dihydroxydodec-5-enoate.
What is the SMILES notation for ethyl (Z)-3,12-dihydroxydodec-5-enoate?
The canonical SMILES for ethyl (Z)-3,12-dihydroxydodec-5-enoate is CCOC(=O)CC(O)C/C=C\CCCCCCO.
What is the InChIKey of ethyl (Z)-3,12-dihydroxydodec-5-enoate?
The InChIKey is MTYDOCXLUBGRBB-VURMDHGXSA-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/h6,8,13,15-16H,2-5,7,9-12H2,1H3/b8-6-.
What are the key properties of ethyl (Z)-3,12-dihydroxydodec-5-enoate?
ethyl (Z)-3,12-dihydroxydodec-5-enoate has a molecular weight of 258.36 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,12-dihydroxydodec-5-enoate is sourced from PubChem (CID 146253641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).