3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol

C22H46O — CID 14195693

IUPAC3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol
SMILESCCCCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O/c1-10-13-14-17-21(15-11-2,16-12-3)18-22(23,19(4,5)6)20(7,8)9/h23H,10-18H2,1-9H3
InChIKeyBNEQAVNMIKOOGK-UHFFFAOYSA-N
MW326.61 g/mol
LogP7.37
Rot. Bonds10

About 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol

3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol (PubChem CID 14195693) has the molecular formula C22H46O and a molecular weight of 326.61 g/mol. Its IUPAC name is 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol
PubChem CID14195693
Molecular FormulaC22H46O
Molecular Weight326.61 g/mol
Exact Mass326.35
IUPAC Name3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol
SMILESCCCCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H46O/c1-10-13-14-17-21(15-11-2,16-12-3)18-22(23,19(4,5)6)20(7,8)9/h23H,10-18H2,1-9H3
InChIKeyBNEQAVNMIKOOGK-UHFFFAOYSA-N
XLogP7.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol?
The IUPAC name of 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol (CID 14195693) is 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol.
What is the SMILES notation for 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol?
The canonical SMILES for 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol is CCCCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol?
The InChIKey is BNEQAVNMIKOOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O/c1-10-13-14-17-21(15-11-2,16-12-3)18-22(23,19(4,5)6)20(7,8)9/h23H,10-18H2,1-9H3.
What are the key properties of 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol?
3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol has a molecular weight of 326.61 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-dimethyl-5,5-dipropyldecan-3-ol is sourced from PubChem (CID 14195693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).