1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol

C13H26O2 — CID 139606101

IUPAC1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(C)O
InChIInChI=1S/C13H26O2/c1-6-7-13(4,5)8-11(2)9-15-10-12(3)14/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyIDFKFXOIRCVEET-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.01
Rot. Bonds8

About 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol

1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol (PubChem CID 139606101) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol
PubChem CID139606101
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(C)O
InChIInChI=1S/C13H26O2/c1-6-7-13(4,5)8-11(2)9-15-10-12(3)14/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyIDFKFXOIRCVEET-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.01
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 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol?
The IUPAC name of 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol (CID 139606101) is 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol.
What is the SMILES notation for 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol?
The canonical SMILES for 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol is C=CCC(C)(C)CC(C)COCC(C)O.
What is the InChIKey of 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol?
The InChIKey is IDFKFXOIRCVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-7-13(4,5)8-11(2)9-15-10-12(3)14/h6,11-12,14H,1,7-10H2,2-5H3.
What are the key properties of 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol?
1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol has a molecular weight of 214.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylhept-6-enoxy)propan-2-ol is sourced from PubChem (CID 139606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).