methyl 8-hydroxy-7,7-dimethyloct-2-enoate

C11H20O3 — CID 54092830

IUPACmethyl 8-hydroxy-7,7-dimethyloct-2-enoate
SMILESCOC(=O)C=CCCCC(C)(C)CO
InChIInChI=1S/C11H20O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h5,7,12H,4,6,8-9H2,1-3H3
InChIKeyMVAYFBDBXSZBHD-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds6

About methyl 8-hydroxy-7,7-dimethyloct-2-enoate

methyl 8-hydroxy-7,7-dimethyloct-2-enoate (PubChem CID 54092830) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 8-hydroxy-7,7-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-7,7-dimethyloct-2-enoate
PubChem CID54092830
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 8-hydroxy-7,7-dimethyloct-2-enoate
SMILESCOC(=O)C=CCCCC(C)(C)CO
InChIInChI=1S/C11H20O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h5,7,12H,4,6,8-9H2,1-3H3
InChIKeyMVAYFBDBXSZBHD-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-hept-2-enoate
CID 5368087
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl 8-oxonon-2-enoate
CID 587965
methyl (E)-7,8-dihydroxyoct-2-enoate
CID 15347118
2,2-dimethylhept-6-en-1-ol
CID 12063159
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
dimethyl undec-2-enedioate
CID 71341268
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl (E)-6-oxohex-2-enoate
CID 11804854

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-7,7-dimethyloct-2-enoate?
The IUPAC name of methyl 8-hydroxy-7,7-dimethyloct-2-enoate (CID 54092830) is methyl 8-hydroxy-7,7-dimethyloct-2-enoate.
What is the SMILES notation for methyl 8-hydroxy-7,7-dimethyloct-2-enoate?
The canonical SMILES for methyl 8-hydroxy-7,7-dimethyloct-2-enoate is COC(=O)C=CCCCC(C)(C)CO.
What is the InChIKey of methyl 8-hydroxy-7,7-dimethyloct-2-enoate?
The InChIKey is MVAYFBDBXSZBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h5,7,12H,4,6,8-9H2,1-3H3.
What are the key properties of methyl 8-hydroxy-7,7-dimethyloct-2-enoate?
methyl 8-hydroxy-7,7-dimethyloct-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-7,7-dimethyloct-2-enoate is sourced from PubChem (CID 54092830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).