3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde

C14H18O2 — CID 54850083

IUPAC3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
SMILESC=CCc1cc(C=O)cc(C)c1OCCC
InChIInChI=1S/C14H18O2/c1-4-6-13-9-12(10-15)8-11(3)14(13)16-7-5-2/h4,8-10H,1,5-7H2,2-3H3
InChIKeyJDOXDPQZIPBRQX-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.32
Rot. Bonds6

About 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde

3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde (PubChem CID 54850083) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde.

Molecular Properties

Compound Name3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
PubChem CID54850083
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
SMILESC=CCc1cc(C=O)cc(C)c1OCCC
InChIInChI=1S/C14H18O2/c1-4-6-13-9-12(10-15)8-11(3)14(13)16-7-5-2/h4,8-10H,1,5-7H2,2-3H3
InChIKeyJDOXDPQZIPBRQX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.32
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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Related Compounds

3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
CID 54849966
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
3,5-dimethyl-4-(2-propoxyethoxy)benzaldehyde
CID 106453020
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
4-hydroxy-3-methyl-5-prop-2-enylbenzaldehyde
CID 59720398
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
CID 54850185
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde?
The IUPAC name of 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde (CID 54850083) is 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde.
What is the SMILES notation for 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde?
The canonical SMILES for 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde is C=CCc1cc(C=O)cc(C)c1OCCC.
What is the InChIKey of 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde?
The InChIKey is JDOXDPQZIPBRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-6-13-9-12(10-15)8-11(3)14(13)16-7-5-2/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde?
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde has a molecular weight of 218.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde is sourced from PubChem (CID 54850083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).