2-methyl-4-propan-2-yloxyhex-5-en-3-ol

C10H20O2 — CID 134905984

IUPAC2-methyl-4-propan-2-yloxyhex-5-en-3-ol
SMILESC=CC(OC(C)C)C(O)C(C)C
InChIInChI=1S/C10H20O2/c1-6-9(12-8(4)5)10(11)7(2)3/h6-11H,1H2,2-5H3
InChIKeyMLQUWDUSRASQLE-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.98
Rot. Bonds5

About 2-methyl-4-propan-2-yloxyhex-5-en-3-ol

2-methyl-4-propan-2-yloxyhex-5-en-3-ol (PubChem CID 134905984) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yloxyhex-5-en-3-ol.

Molecular Properties

Compound Name2-methyl-4-propan-2-yloxyhex-5-en-3-ol
PubChem CID134905984
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-methyl-4-propan-2-yloxyhex-5-en-3-ol
SMILESC=CC(OC(C)C)C(O)C(C)C
InChIInChI=1S/C10H20O2/c1-6-9(12-8(4)5)10(11)7(2)3/h6-11H,1H2,2-5H3
InChIKeyMLQUWDUSRASQLE-UHFFFAOYSA-N
XLogP1.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yloxyhex-5-en-3-ol?
The IUPAC name of 2-methyl-4-propan-2-yloxyhex-5-en-3-ol (CID 134905984) is 2-methyl-4-propan-2-yloxyhex-5-en-3-ol.
What is the SMILES notation for 2-methyl-4-propan-2-yloxyhex-5-en-3-ol?
The canonical SMILES for 2-methyl-4-propan-2-yloxyhex-5-en-3-ol is C=CC(OC(C)C)C(O)C(C)C.
What is the InChIKey of 2-methyl-4-propan-2-yloxyhex-5-en-3-ol?
The InChIKey is MLQUWDUSRASQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-9(12-8(4)5)10(11)7(2)3/h6-11H,1H2,2-5H3.
What are the key properties of 2-methyl-4-propan-2-yloxyhex-5-en-3-ol?
2-methyl-4-propan-2-yloxyhex-5-en-3-ol has a molecular weight of 172.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yloxyhex-5-en-3-ol is sourced from PubChem (CID 134905984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).