3,5-dimethyl-4-prop-2-enoxybenzaldehyde

C12H14O2 — CID 28932608

IUPAC3,5-dimethyl-4-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C12H14O2/c1-4-5-14-12-9(2)6-11(8-13)7-10(12)3/h4,6-8H,1,5H2,2-3H3
InChIKeyMMTHTLNEIKSNSP-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.68
Rot. Bonds4

About 3,5-dimethyl-4-prop-2-enoxybenzaldehyde

3,5-dimethyl-4-prop-2-enoxybenzaldehyde (PubChem CID 28932608) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,5-dimethyl-4-prop-2-enoxybenzaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-prop-2-enoxybenzaldehyde
PubChem CID28932608
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3,5-dimethyl-4-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C12H14O2/c1-4-5-14-12-9(2)6-11(8-13)7-10(12)3/h4,6-8H,1,5H2,2-3H3
InChIKeyMMTHTLNEIKSNSP-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-prop-2-enoxybenzaldehyde?
The IUPAC name of 3,5-dimethyl-4-prop-2-enoxybenzaldehyde (CID 28932608) is 3,5-dimethyl-4-prop-2-enoxybenzaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-prop-2-enoxybenzaldehyde?
The canonical SMILES for 3,5-dimethyl-4-prop-2-enoxybenzaldehyde is C=CCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of 3,5-dimethyl-4-prop-2-enoxybenzaldehyde?
The InChIKey is MMTHTLNEIKSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-5-14-12-9(2)6-11(8-13)7-10(12)3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 3,5-dimethyl-4-prop-2-enoxybenzaldehyde?
3,5-dimethyl-4-prop-2-enoxybenzaldehyde has a molecular weight of 190.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-prop-2-enoxybenzaldehyde is sourced from PubChem (CID 28932608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).