3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal

C14H20O2 — CID 139329715

IUPAC3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
SMILESCc1cc(C(C)(C)CO)ccc1CCC=O
InChIInChI=1S/C14H20O2/c1-11-9-13(14(2,3)10-16)7-6-12(11)5-4-8-15/h6-9,16H,4-5,10H2,1-3H3
InChIKeyJYASCRSVAPRWIA-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.40
Rot. Bonds5

About 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal

3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal (PubChem CID 139329715) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal.

Molecular Properties

Compound Name3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
PubChem CID139329715
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
SMILESCc1cc(C(C)(C)CO)ccc1CCC=O
InChIInChI=1S/C14H20O2/c1-11-9-13(14(2,3)10-16)7-6-12(11)5-4-8-15/h6-9,16H,4-5,10H2,1-3H3
InChIKeyJYASCRSVAPRWIA-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal?
The IUPAC name of 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal (CID 139329715) is 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal.
What is the SMILES notation for 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal?
The canonical SMILES for 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal is Cc1cc(C(C)(C)CO)ccc1CCC=O.
What is the InChIKey of 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal?
The InChIKey is JYASCRSVAPRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-9-13(14(2,3)10-16)7-6-12(11)5-4-8-15/h6-9,16H,4-5,10H2,1-3H3.
What are the key properties of 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal?
3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal has a molecular weight of 220.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal is sourced from PubChem (CID 139329715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).