methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate

C15H28O5 — CID 10401850

IUPACmethyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate
SMILESCOC(=O)C[C@H](O)CCCC[C@@H](C)CC1(C)OCCO1
InChIInChI=1S/C15H28O5/c1-12(11-15(2)19-8-9-20-15)6-4-5-7-13(16)10-14(17)18-3/h12-13,16H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyULDKFIBLCZFFKY-CHWSQXEVSA-N
MW288.38 g/mol
LogP2.26
Rot. Bonds9

About methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate

methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate (PubChem CID 10401850) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate
PubChem CID10401850
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namemethyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate
SMILESCOC(=O)C[C@H](O)CCCC[C@@H](C)CC1(C)OCCO1
InChIInChI=1S/C15H28O5/c1-12(11-15(2)19-8-9-20-15)6-4-5-7-13(16)10-14(17)18-3/h12-13,16H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyULDKFIBLCZFFKY-CHWSQXEVSA-N
XLogP2.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-5-iodo-2-methylpentyl]-2-methyl-1,3-dioxolane
CID 10990159
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CID 90371671
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl 5-amino-3-hydroxypentanoate
CID 71369778
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate?
The IUPAC name of methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate (CID 10401850) is methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate.
What is the SMILES notation for methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate?
The canonical SMILES for methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate is COC(=O)C[C@H](O)CCCC[C@@H](C)CC1(C)OCCO1.
What is the InChIKey of methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate?
The InChIKey is ULDKFIBLCZFFKY-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28O5/c1-12(11-15(2)19-8-9-20-15)6-4-5-7-13(16)10-14(17)18-3/h12-13,16H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate?
methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate has a molecular weight of 288.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8R)-3-hydroxy-8-methyl-9-(2-methyl-1,3-dioxolan-2-yl)nonanoate is sourced from PubChem (CID 10401850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).