6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol

C16H34O2 — CID 122674638

IUPAC6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol
SMILESCCCC(CCCC(C)(CC)C(O)O)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-7-10-13(15(3,4)5)11-9-12-16(6,8-2)14(17)18/h13-14,17-18H,7-12H2,1-6H3
InChIKeyQRDPOHYEVXWIDU-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.35
Rot. Bonds8

About 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol

6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol (PubChem CID 122674638) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol.

Molecular Properties

Compound Name6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol
PubChem CID122674638
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol
SMILESCCCC(CCCC(C)(CC)C(O)O)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-7-10-13(15(3,4)5)11-9-12-16(6,8-2)14(17)18/h13-14,17-18H,7-12H2,1-6H3
InChIKeyQRDPOHYEVXWIDU-UHFFFAOYSA-N
XLogP4.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 90714582
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CID 130315725
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6-ethyl-2,6,7-trimethyldecane
CID 123269799
(3S)-3-amino-4-ethyl-4-methyloctan-2-ol
CID 88936952
2-methyl-2-pentylpropane-1,1,3-triol
CID 19814201
3-ethyl-2,2-dimethylheptane
CID 20686447
3,3-dimethyl-4-propyloctane
CID 57491237
4-tert-butyldecane-1-thiol
CID 88900785
4-tert-butyl-6,6-dimethyldecane
CID 173185098
9-tert-butyl-14-octyldocosane
CID 166495626
3-ethyl-3,8,8-trimethylnonan-4-ol
CID 156689455

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol?
The IUPAC name of 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol (CID 122674638) is 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol.
What is the SMILES notation for 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol?
The canonical SMILES for 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol is CCCC(CCCC(C)(CC)C(O)O)C(C)(C)C.
What is the InChIKey of 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol?
The InChIKey is QRDPOHYEVXWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-7-10-13(15(3,4)5)11-9-12-16(6,8-2)14(17)18/h13-14,17-18H,7-12H2,1-6H3.
What are the key properties of 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol?
6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol has a molecular weight of 258.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-ethyl-2-methylnonane-1,1-diol is sourced from PubChem (CID 122674638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).