tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate

C15H28O4 — CID 57259527

IUPACtert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate
SMILESCC(C)=CCC[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-11(2)7-6-8-12(16)9-13(17)10-14(18)19-15(3,4)5/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyXZBOMQHYPFXVFH-OLZOCXBDSA-N
MW272.38 g/mol
LogP2.58
Rot. Bonds7

About tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate

tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate (PubChem CID 57259527) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate
PubChem CID57259527
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nametert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate
SMILESCC(C)=CCC[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-11(2)7-6-8-12(16)9-13(17)10-14(18)19-15(3,4)5/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyXZBOMQHYPFXVFH-OLZOCXBDSA-N
XLogP2.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate (CID 57259527) is tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate is CC(C)=CCC[C@@H](O)C[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate?
The InChIKey is XZBOMQHYPFXVFH-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(2)7-6-8-12(16)9-13(17)10-14(18)19-15(3,4)5/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate?
tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate has a molecular weight of 272.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate is sourced from PubChem (CID 57259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).