3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol

C13H22O2 — CID 91617411

IUPAC3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCC(C)(C)OC1=CCC(CCCO)C=C1
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12-8-6-11(7-9-12)5-4-10-14/h6,8-9,11,14H,4-5,7,10H2,1-3H3
InChIKeyYGUBJYFOERFNHW-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.03
Rot. Bonds4

About 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol

3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol (PubChem CID 91617411) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol
PubChem CID91617411
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol
SMILESCC(C)(C)OC1=CCC(CCCO)C=C1
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12-8-6-11(7-9-12)5-4-10-14/h6,8-9,11,14H,4-5,7,10H2,1-3H3
InChIKeyYGUBJYFOERFNHW-UHFFFAOYSA-N
XLogP3.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol (CID 91617411) is 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol is CC(C)(C)OC1=CCC(CCCO)C=C1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol?
The InChIKey is YGUBJYFOERFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)15-12-8-6-11(7-9-12)5-4-10-14/h6,8-9,11,14H,4-5,7,10H2,1-3H3.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol?
3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol has a molecular weight of 210.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]propan-1-ol is sourced from PubChem (CID 91617411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).