ethyl 4,5-dihydroxy-3-methylnon-8-enoate

C12H22O4 — CID 57314911

IUPACethyl 4,5-dihydroxy-3-methylnon-8-enoate
SMILESC=CCCC(O)C(O)C(C)CC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-6-7-10(13)12(15)9(3)8-11(14)16-5-2/h4,9-10,12-13,15H,1,5-8H2,2-3H3
InChIKeyAZBJFZBWWIJHSM-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.26
Rot. Bonds8

About ethyl 4,5-dihydroxy-3-methylnon-8-enoate

ethyl 4,5-dihydroxy-3-methylnon-8-enoate (PubChem CID 57314911) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 4,5-dihydroxy-3-methylnon-8-enoate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxy-3-methylnon-8-enoate
PubChem CID57314911
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 4,5-dihydroxy-3-methylnon-8-enoate
SMILESC=CCCC(O)C(O)C(C)CC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-6-7-10(13)12(15)9(3)8-11(14)16-5-2/h4,9-10,12-13,15H,1,5-8H2,2-3H3
InChIKeyAZBJFZBWWIJHSM-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(5-Dec-9-enyl-2-oxooxolan-3-yl)acetic acid
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2-(2,3-Dihydroxypropyl)octadec-9-enoic acid
CID 53857871
Glyceryl triolein
CID 129727532
5-Dec-9-enyl-3-(2,3-dihydroxypropyl)oxolan-2-one
CID 12315099
methyl 2-[(1R,2R,3S,4S)-4-ethenyl-2,3-dihydroxycyclopentyl]acetate
CID 11401383
Methyl 2-(4-ethenyl-2,3-dihydroxycyclopentyl)acetate
CID 72833119
Methyl 2-methyl-4,5-epoxy-9-decenoate
CID 129811727
Glyceryl-d5-triolein
CID 132281611
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroxy-3-methylnon-8-enoate?
The IUPAC name of ethyl 4,5-dihydroxy-3-methylnon-8-enoate (CID 57314911) is ethyl 4,5-dihydroxy-3-methylnon-8-enoate.
What is the SMILES notation for ethyl 4,5-dihydroxy-3-methylnon-8-enoate?
The canonical SMILES for ethyl 4,5-dihydroxy-3-methylnon-8-enoate is C=CCCC(O)C(O)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 4,5-dihydroxy-3-methylnon-8-enoate?
The InChIKey is AZBJFZBWWIJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-7-10(13)12(15)9(3)8-11(14)16-5-2/h4,9-10,12-13,15H,1,5-8H2,2-3H3.
What are the key properties of ethyl 4,5-dihydroxy-3-methylnon-8-enoate?
ethyl 4,5-dihydroxy-3-methylnon-8-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxy-3-methylnon-8-enoate is sourced from PubChem (CID 57314911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).