(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol

C14H30O3 — CID 176971351

IUPAC(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol
SMILESCC[C@@H](COC(C)(C)C)C(CCCCO)OC
InChIInChI=1S/C14H30O3/c1-6-12(11-17-14(2,3)4)13(16-5)9-7-8-10-15/h12-13,15H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyKBQMAPOHCMYTGC-UEWDXFNNSA-N
MW246.39 g/mol
LogP3.01
Rot. Bonds9

About (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol

(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol (PubChem CID 176971351) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol.

Molecular Properties

Compound Name(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol
PubChem CID176971351
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol
SMILESCC[C@@H](COC(C)(C)C)C(CCCCO)OC
InChIInChI=1S/C14H30O3/c1-6-12(11-17-14(2,3)4)13(16-5)9-7-8-10-15/h12-13,15H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyKBQMAPOHCMYTGC-UEWDXFNNSA-N
XLogP3.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol?
The IUPAC name of (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol (CID 176971351) is (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol.
What is the SMILES notation for (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol?
The canonical SMILES for (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol is CC[C@@H](COC(C)(C)C)C(CCCCO)OC.
What is the InChIKey of (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol?
The InChIKey is KBQMAPOHCMYTGC-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H30O3/c1-6-12(11-17-14(2,3)4)13(16-5)9-7-8-10-15/h12-13,15H,6-11H2,1-5H3/t12-,13?/m0/s1.
What are the key properties of (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol?
(6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]octan-1-ol is sourced from PubChem (CID 176971351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).