3-methylbut-2-enoic acid;4-propylphenol

C14H20O3 — CID 157200751

IUPAC3-methylbut-2-enoic acid;4-propylphenol
SMILESCC(C)=CC(=O)O.CCCc1ccc(O)cc1
InChIInChI=1S/C9H12O.C5H8O2/c1-2-3-8-4-6-9(10)7-5-8;1-4(2)3-5(6)7/h4-7,10H,2-3H2,1H3;3H,1-2H3,(H,6,7)
InChIKeyAQTPITLSNFOJQT-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.38
Rot. Bonds3

About 3-methylbut-2-enoic acid;4-propylphenol

3-methylbut-2-enoic acid;4-propylphenol (PubChem CID 157200751) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methylbut-2-enoic acid;4-propylphenol.

Molecular Properties

Compound Name3-methylbut-2-enoic acid;4-propylphenol
PubChem CID157200751
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-methylbut-2-enoic acid;4-propylphenol
SMILESCC(C)=CC(=O)O.CCCc1ccc(O)cc1
InChIInChI=1S/C9H12O.C5H8O2/c1-2-3-8-4-6-9(10)7-5-8;1-4(2)3-5(6)7/h4-7,10H,2-3H2,1H3;3H,1-2H3,(H,6,7)
InChIKeyAQTPITLSNFOJQT-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylbut-2-enoic acid;4-propylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
4-propylphenol;toluene
CID 174488913
4-butylphenol;phenol;4-propylphenol
CID 157420199
4-butylphenol;propanoic acid
CID 70308169
phenol;propylbenzene
CID 18469730
4-[3-[4-(4-propylphenyl)phenyl]propyl]phenol
CID 59265255
1-(4-propylphenyl)propan-2-one
CID 82490574
ethane;4-(4-hydroxyphenyl)phenol;propylbenzene
CID 174751919
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935
acetamide;propylbenzene
CID 142238516
ethane;4-propylbenzoic acid
CID 91047964
2-(4-propylphenyl)propanoic acid
CID 14880971

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoic acid;4-propylphenol?
The IUPAC name of 3-methylbut-2-enoic acid;4-propylphenol (CID 157200751) is 3-methylbut-2-enoic acid;4-propylphenol.
What is the SMILES notation for 3-methylbut-2-enoic acid;4-propylphenol?
The canonical SMILES for 3-methylbut-2-enoic acid;4-propylphenol is CC(C)=CC(=O)O.CCCc1ccc(O)cc1.
What is the InChIKey of 3-methylbut-2-enoic acid;4-propylphenol?
The InChIKey is AQTPITLSNFOJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C5H8O2/c1-2-3-8-4-6-9(10)7-5-8;1-4(2)3-5(6)7/h4-7,10H,2-3H2,1H3;3H,1-2H3,(H,6,7).
What are the key properties of 3-methylbut-2-enoic acid;4-propylphenol?
3-methylbut-2-enoic acid;4-propylphenol has a molecular weight of 236.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoic acid;4-propylphenol is sourced from PubChem (CID 157200751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).