6-methylnonane-1,1-diol;6-methylnonan-1-ol

C20H44O3 — CID 90947369

IUPAC6-methylnonane-1,1-diol;6-methylnonan-1-ol
SMILESCCCC(C)CCCCC(O)O.CCCC(C)CCCCCO
InChIInChI=1S/C10H22O2.C10H22O/c1-3-6-9(2)7-4-5-8-10(11)12;1-3-7-10(2)8-5-4-6-9-11/h9-12H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyPGKSRDZVZZPSMP-UHFFFAOYSA-N
MW332.57 g/mol
LogP5.27
Rot. Bonds14

About 6-methylnonane-1,1-diol;6-methylnonan-1-ol

6-methylnonane-1,1-diol;6-methylnonan-1-ol (PubChem CID 90947369) has the molecular formula C20H44O3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 6-methylnonane-1,1-diol;6-methylnonan-1-ol.

Molecular Properties

Compound Name6-methylnonane-1,1-diol;6-methylnonan-1-ol
PubChem CID90947369
Molecular FormulaC20H44O3
Molecular Weight332.57 g/mol
Exact Mass332.33
IUPAC Name6-methylnonane-1,1-diol;6-methylnonan-1-ol
SMILESCCCC(C)CCCCC(O)O.CCCC(C)CCCCCO
InChIInChI=1S/C10H22O2.C10H22O/c1-3-6-9(2)7-4-5-8-10(11)12;1-3-7-10(2)8-5-4-6-9-11/h9-12H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyPGKSRDZVZZPSMP-UHFFFAOYSA-N
XLogP5.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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6-methylhexadecan-1-ol
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9-methylhexadecan-1-ol
CID 22027455
(6S)-6-methyloctadecan-1-ol
CID 162994676
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8,12-dimethylicosane-1,20-diol
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14-methyl-4,10-dipropylheptadecan-1-ol
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4-methylheptan-1-ol;nonan-3-ol
CID 135150427
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Frequently Asked Questions

What is the IUPAC name of 6-methylnonane-1,1-diol;6-methylnonan-1-ol?
The IUPAC name of 6-methylnonane-1,1-diol;6-methylnonan-1-ol (CID 90947369) is 6-methylnonane-1,1-diol;6-methylnonan-1-ol.
What is the SMILES notation for 6-methylnonane-1,1-diol;6-methylnonan-1-ol?
The canonical SMILES for 6-methylnonane-1,1-diol;6-methylnonan-1-ol is CCCC(C)CCCCC(O)O.CCCC(C)CCCCCO.
What is the InChIKey of 6-methylnonane-1,1-diol;6-methylnonan-1-ol?
The InChIKey is PGKSRDZVZZPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.C10H22O/c1-3-6-9(2)7-4-5-8-10(11)12;1-3-7-10(2)8-5-4-6-9-11/h9-12H,3-8H2,1-2H3;10-11H,3-9H2,1-2H3.
What are the key properties of 6-methylnonane-1,1-diol;6-methylnonan-1-ol?
6-methylnonane-1,1-diol;6-methylnonan-1-ol has a molecular weight of 332.57 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylnonane-1,1-diol;6-methylnonan-1-ol is sourced from PubChem (CID 90947369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).