1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol

C12H24O2 — CID 116752325

IUPAC1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol
SMILESCCOC(C)(CC)C(O)CCC1CC1
InChIInChI=1S/C12H24O2/c1-4-12(3,14-5-2)11(13)9-8-10-6-7-10/h10-11,13H,4-9H2,1-3H3
InChIKeyYSPJFQRGTVIGTA-UHFFFAOYSA-N
MW200.32 g/mol
LogP2.74
Rot. Bonds7

About 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol

1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol (PubChem CID 116752325) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol.

Molecular Properties

Compound Name1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol
PubChem CID116752325
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol
SMILESCCOC(C)(CC)C(O)CCC1CC1
InChIInChI=1S/C12H24O2/c1-4-12(3,14-5-2)11(13)9-8-10-6-7-10/h10-11,13H,4-9H2,1-3H3
InChIKeyYSPJFQRGTVIGTA-UHFFFAOYSA-N
XLogP2.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol?
The IUPAC name of 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol (CID 116752325) is 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol.
What is the SMILES notation for 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol?
The canonical SMILES for 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol is CCOC(C)(CC)C(O)CCC1CC1.
What is the InChIKey of 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol?
The InChIKey is YSPJFQRGTVIGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-12(3,14-5-2)11(13)9-8-10-6-7-10/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol?
1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol has a molecular weight of 200.32 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-ethoxy-4-methylhexan-3-ol is sourced from PubChem (CID 116752325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).