3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane

C34H84O — CID 158040409

IUPAC3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane
SMILESCC.CC.CC.CC.CC.CC.CCC(C)CCC(C)CCO.CCCC(C)CCC(CC)CC
InChIInChI=1S/C12H26.C10H22O.6C2H6/c1-5-8-11(4)9-10-12(6-2)7-3;1-4-9(2)5-6-10(3)7-8-11;6*1-2/h11-12H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3;6*1-2H3
InChIKeyFIHAPFVOZFUZAJ-UHFFFAOYSA-N
MW509.05 g/mol
LogP13.63
Rot. Bonds13

About 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane

3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane (PubChem CID 158040409) has the molecular formula C34H84O and a molecular weight of 509.05 g/mol. Its IUPAC name is 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane.

Molecular Properties

Compound Name3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane
PubChem CID158040409
Molecular FormulaC34H84O
Molecular Weight509.05 g/mol
Exact Mass508.65
IUPAC Name3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane
SMILESCC.CC.CC.CC.CC.CC.CCC(C)CCC(C)CCO.CCCC(C)CCC(CC)CC
InChIInChI=1S/C12H26.C10H22O.6C2H6/c1-5-8-11(4)9-10-12(6-2)7-3;1-4-9(2)5-6-10(3)7-8-11;6*1-2/h11-12H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3;6*1-2H3
InChIKeyFIHAPFVOZFUZAJ-UHFFFAOYSA-N
XLogP13.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane?
The IUPAC name of 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane (CID 158040409) is 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane.
What is the SMILES notation for 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane?
The canonical SMILES for 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane is CC.CC.CC.CC.CC.CC.CCC(C)CCC(C)CCO.CCCC(C)CCC(CC)CC.
What is the InChIKey of 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane?
The InChIKey is FIHAPFVOZFUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C10H22O.6C2H6/c1-5-8-11(4)9-10-12(6-2)7-3;1-4-9(2)5-6-10(3)7-8-11;6*1-2/h11-12H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3;6*1-2H3.
What are the key properties of 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane?
3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane has a molecular weight of 509.05 g/mol, XLogP of 13.63, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyloctan-1-ol;ethane;3-ethyl-6-methylnonane is sourced from PubChem (CID 158040409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).