dodecyl (Z)-3-hydroxybut-2-enoate

C16H30O3 — CID 102460979

IUPACdodecyl (Z)-3-hydroxybut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C(/C)O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h14,17H,3-13H2,1-2H3/b15-14-
InChIKeyVHNZIDLTHHRIGE-PFONDFGASA-N
MW270.41 g/mol
LogP4.91
Rot. Bonds12

About dodecyl (Z)-3-hydroxybut-2-enoate

dodecyl (Z)-3-hydroxybut-2-enoate (PubChem CID 102460979) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is dodecyl (Z)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namedodecyl (Z)-3-hydroxybut-2-enoate
PubChem CID102460979
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namedodecyl (Z)-3-hydroxybut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C(/C)O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h14,17H,3-13H2,1-2H3/b15-14-
InChIKeyVHNZIDLTHHRIGE-PFONDFGASA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

butyl 3-hydroxybut-2-enoate
CID 86173564
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
octyl 3,3-dichloroprop-2-enoate
CID 15001319
octyl 3,3-dibromoprop-2-enoate
CID 15001320
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
diundecyl (Z)-but-2-enedioate
CID 5354455
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of dodecyl (Z)-3-hydroxybut-2-enoate?
The IUPAC name of dodecyl (Z)-3-hydroxybut-2-enoate (CID 102460979) is dodecyl (Z)-3-hydroxybut-2-enoate.
What is the SMILES notation for dodecyl (Z)-3-hydroxybut-2-enoate?
The canonical SMILES for dodecyl (Z)-3-hydroxybut-2-enoate is CCCCCCCCCCCCOC(=O)/C=C(/C)O.
What is the InChIKey of dodecyl (Z)-3-hydroxybut-2-enoate?
The InChIKey is VHNZIDLTHHRIGE-PFONDFGASA-N. The full InChI is InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h14,17H,3-13H2,1-2H3/b15-14-.
What are the key properties of dodecyl (Z)-3-hydroxybut-2-enoate?
dodecyl (Z)-3-hydroxybut-2-enoate has a molecular weight of 270.41 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (Z)-3-hydroxybut-2-enoate is sourced from PubChem (CID 102460979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).