2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol

C13H22O2 — CID 21324859

IUPAC2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol
SMILESCC(C)COC1=CCC(C(C)(C)O)=CC1
InChIInChI=1S/C13H22O2/c1-10(2)9-15-12-7-5-11(6-8-12)13(3,4)14/h5,8,10,14H,6-7,9H2,1-4H3
InChIKeyZTJNAEPLHPPJPC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol

2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol (PubChem CID 21324859) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol
PubChem CID21324859
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol
SMILESCC(C)COC1=CCC(C(C)(C)O)=CC1
InChIInChI=1S/C13H22O2/c1-10(2)9-15-12-7-5-11(6-8-12)13(3,4)14/h5,8,10,14H,6-7,9H2,1-4H3
InChIKeyZTJNAEPLHPPJPC-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

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-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol?
The IUPAC name of 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol (CID 21324859) is 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol.
What is the SMILES notation for 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol?
The canonical SMILES for 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol is CC(C)COC1=CCC(C(C)(C)O)=CC1.
What is the InChIKey of 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol?
The InChIKey is ZTJNAEPLHPPJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)9-15-12-7-5-11(6-8-12)13(3,4)14/h5,8,10,14H,6-7,9H2,1-4H3.
What are the key properties of 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol?
2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-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 2-[4-(2-methylpropoxy)cyclohexa-1,4-dien-1-yl]propan-2-ol is sourced from PubChem (CID 21324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).