3-tert-butyloct-1-en-3-ol

C12H24O — CID 101445482

IUPAC3-tert-butyloct-1-en-3-ol
SMILESC=CC(O)(CCCCC)C(C)(C)C
InChIInChI=1S/C12H24O/c1-6-8-9-10-12(13,7-2)11(3,4)5/h7,13H,2,6,8-10H2,1,3-5H3
InChIKeyAQEQTAKPEJISHH-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.53
Rot. Bonds5

About 3-tert-butyloct-1-en-3-ol

3-tert-butyloct-1-en-3-ol (PubChem CID 101445482) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 3-tert-butyloct-1-en-3-ol.

Molecular Properties

Compound Name3-tert-butyloct-1-en-3-ol
PubChem CID101445482
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name3-tert-butyloct-1-en-3-ol
SMILESC=CC(O)(CCCCC)C(C)(C)C
InChIInChI=1S/C12H24O/c1-6-8-9-10-12(13,7-2)11(3,4)5/h7,13H,2,6,8-10H2,1,3-5H3
InChIKeyAQEQTAKPEJISHH-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4,4-dimethylpent-1-en-3-ol
CID 91529318
3-trimethylsilyloct-1-en-3-ol
CID 13249706
3-trimethylsilyldodec-1-en-3-ol
CID 12519745
2,3,3-trimethylnonan-2-ol
CID 149434403
2,2-dimethylhenicosane-3,3-diol
CID 141289223
non-1-ene-4,4-diol
CID 87592774
(3R,4S)-4-methyl-3-trimethylsilylpentadec-1-en-4-ol
CID 102493351
13-methylheptacosan-13-ol
CID 87343529
2-methyldodecan-2-ol
CID 547702
(E)-1-bromo-3-methyloct-1-en-3-ol
CID 13226796
3-methylundec-1-en-4-yn-3-ol
CID 121007343
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyloct-1-en-3-ol?
The IUPAC name of 3-tert-butyloct-1-en-3-ol (CID 101445482) is 3-tert-butyloct-1-en-3-ol.
What is the SMILES notation for 3-tert-butyloct-1-en-3-ol?
The canonical SMILES for 3-tert-butyloct-1-en-3-ol is C=CC(O)(CCCCC)C(C)(C)C.
What is the InChIKey of 3-tert-butyloct-1-en-3-ol?
The InChIKey is AQEQTAKPEJISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-6-8-9-10-12(13,7-2)11(3,4)5/h7,13H,2,6,8-10H2,1,3-5H3.
What are the key properties of 3-tert-butyloct-1-en-3-ol?
3-tert-butyloct-1-en-3-ol has a molecular weight of 184.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyloct-1-en-3-ol is sourced from PubChem (CID 101445482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).