butyl 8,8-dihydroxy-2-methylideneoctanoate

C13H24O4 — CID 88685584

IUPACbutyl 8,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(CCCCCC(O)O)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-3-4-10-17-13(16)11(2)8-6-5-7-9-12(14)15/h12,14-15H,2-10H2,1H3
InChIKeyJREKYLXCZQJWKL-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.15
Rot. Bonds10

About butyl 8,8-dihydroxy-2-methylideneoctanoate

butyl 8,8-dihydroxy-2-methylideneoctanoate (PubChem CID 88685584) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 8,8-dihydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namebutyl 8,8-dihydroxy-2-methylideneoctanoate
PubChem CID88685584
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebutyl 8,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(CCCCCC(O)O)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-3-4-10-17-13(16)11(2)8-6-5-7-9-12(14)15/h12,14-15H,2-10H2,1H3
InChIKeyJREKYLXCZQJWKL-UHFFFAOYSA-N
XLogP2.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
3-methylbutyl 2-methylideneoctanoate
CID 174563366
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
hexane-1,1-diol;2-methylprop-2-enoyl 11-methyl-2-methylidenedodecanoate
CID 118162576
ethyl 2-methylideneicosanoate
CID 22336431

Frequently Asked Questions

What is the IUPAC name of butyl 8,8-dihydroxy-2-methylideneoctanoate?
The IUPAC name of butyl 8,8-dihydroxy-2-methylideneoctanoate (CID 88685584) is butyl 8,8-dihydroxy-2-methylideneoctanoate.
What is the SMILES notation for butyl 8,8-dihydroxy-2-methylideneoctanoate?
The canonical SMILES for butyl 8,8-dihydroxy-2-methylideneoctanoate is C=C(CCCCCC(O)O)C(=O)OCCCC.
What is the InChIKey of butyl 8,8-dihydroxy-2-methylideneoctanoate?
The InChIKey is JREKYLXCZQJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-3-4-10-17-13(16)11(2)8-6-5-7-9-12(14)15/h12,14-15H,2-10H2,1H3.
What are the key properties of butyl 8,8-dihydroxy-2-methylideneoctanoate?
butyl 8,8-dihydroxy-2-methylideneoctanoate has a molecular weight of 244.33 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8,8-dihydroxy-2-methylideneoctanoate is sourced from PubChem (CID 88685584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).