3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol

C14H28O — CID 100956232

IUPAC3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol
SMILESC=CC(CC)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H28O/c1-9-11(10-2)14(15,12(3,4)5)13(6,7)8/h9,11,15H,1,10H2,2-8H3
InChIKeyDPRFTBPOHURWSI-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.02
Rot. Bonds3

About 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol

3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol (PubChem CID 100956232) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol.

Molecular Properties

Compound Name3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol
PubChem CID100956232
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol
SMILESC=CC(CC)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H28O/c1-9-11(10-2)14(15,12(3,4)5)13(6,7)8/h9,11,15H,1,10H2,2-8H3
InChIKeyDPRFTBPOHURWSI-UHFFFAOYSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1-hepten-4-ol
CID 136921
4-Propylhept-1-en-4-ol
CID 551382
3-Tert-butyl-2,2,4-trimethylhex-5-en-3-ol
CID 10888893
4-Propyl-1,6-heptadien-4-ol
CID 142990
2,3-Dimethyl-5-hexen-2-ol
CID 85958390
3,4-Dimethyl-5-hexen-3-ol
CID 552025
3-Ethylhept-6-en-3-ol
CID 25147139
(3R)-2,3-dimethylhex-5-en-3-ol
CID 59910936
2,3-Dimethyl-5-hexen-3-ol
CID 140557
2,3,4-Trimethyl-5-hexen-3-ol
CID 141427
(E)-3-tert-butyl-2,2-dimethylhept-5-en-3-ol
CID 12431772
2,3,3,4-Tetramethylpent-4-en-2-ol
CID 10442027

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol?
The IUPAC name of 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol (CID 100956232) is 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol.
What is the SMILES notation for 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol?
The canonical SMILES for 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol is C=CC(CC)C(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol?
The InChIKey is DPRFTBPOHURWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-9-11(10-2)14(15,12(3,4)5)13(6,7)8/h9,11,15H,1,10H2,2-8H3.
What are the key properties of 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol?
3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol has a molecular weight of 212.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-ethyl-2,2-dimethylhex-5-en-3-ol is sourced from PubChem (CID 100956232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).