3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol

C13H26O — CID 170848492

IUPAC3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol
SMILESC=CC(C)(C)C(O)(CC(C)C)C(C)C
InChIInChI=1S/C13H26O/c1-8-12(6,7)13(14,11(4)5)9-10(2)3/h8,10-11,14H,1,9H2,2-7H3
InChIKeyZAULOKKVPIGLNL-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.63
Rot. Bonds5

About 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol

3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol (PubChem CID 170848492) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol.

Molecular Properties

Compound Name3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol
PubChem CID170848492
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol
SMILESC=CC(C)(C)C(O)(CC(C)C)C(C)C
InChIInChI=1S/C13H26O/c1-8-12(6,7)13(14,11(4)5)9-10(2)3/h8,10-11,14H,1,9H2,2-7H3
InChIKeyZAULOKKVPIGLNL-UHFFFAOYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.63
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
2,3,3,4-Tetramethylpent-4-en-2-ol
CID 10442027
4-Ethylhept-1-en-4-ol
CID 85823794

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol?
The IUPAC name of 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol (CID 170848492) is 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol.
What is the SMILES notation for 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol?
The canonical SMILES for 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol is C=CC(C)(C)C(O)(CC(C)C)C(C)C.
What is the InChIKey of 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol?
The InChIKey is ZAULOKKVPIGLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-8-12(6,7)13(14,11(4)5)9-10(2)3/h8,10-11,14H,1,9H2,2-7H3.
What are the key properties of 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol?
3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol has a molecular weight of 198.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4-propan-2-ylhept-1-en-4-ol is sourced from PubChem (CID 170848492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).