methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate

C12H22O3 — CID 101231690

IUPACmethyl 3-hydroxy-2,3,7-trimethyloct-6-enoate
SMILESCOC(=O)C(C)C(C)(O)CCC=C(C)C
InChIInChI=1S/C12H22O3/c1-9(2)7-6-8-12(4,14)10(3)11(13)15-5/h7,10,14H,6,8H2,1-5H3
InChIKeyBQUWPFOEGAOARX-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate

methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate (PubChem CID 101231690) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,3,7-trimethyloct-6-enoate
PubChem CID101231690
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 3-hydroxy-2,3,7-trimethyloct-6-enoate
SMILESCOC(=O)C(C)C(C)(O)CCC=C(C)C
InChIInChI=1S/C12H22O3/c1-9(2)7-6-8-12(4,14)10(3)11(13)15-5/h7,10,14H,6,8H2,1-5H3
InChIKeyBQUWPFOEGAOARX-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 10402
CID 10402
CID 6999957
CID 6999957
CID 6999955
CID 6999955
CID 10105638
CID 10105638
CID 163036943
CID 163036943
CID 44256497
CID 44256497
CID 92466151
CID 92466151
CID 146683322
CID 146683322
CID 22468156
CID 22468156
CID 46908201
CID 46908201
CID 13113182
CID 13113182
CID 129008872
CID 129008872

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate?
The IUPAC name of methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate (CID 101231690) is methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate.
What is the SMILES notation for methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate?
The canonical SMILES for methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate is COC(=O)C(C)C(C)(O)CCC=C(C)C.
What is the InChIKey of methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate?
The InChIKey is BQUWPFOEGAOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)7-6-8-12(4,14)10(3)11(13)15-5/h7,10,14H,6,8H2,1-5H3.
What are the key properties of methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate?
methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,3,7-trimethyloct-6-enoate is sourced from PubChem (CID 101231690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).