prop-1-ene;propyl 4-hydroxybenzoate

C13H18O3 — CID 67107873

IUPACprop-1-ene;propyl 4-hydroxybenzoate
SMILESC=CC.CCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3.C3H6/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6,11H,2,7H2,1H3;3H,1H2,2H3
InChIKeyYHSNFIBJTWCVNN-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.15
Rot. Bonds3

About prop-1-ene;propyl 4-hydroxybenzoate

prop-1-ene;propyl 4-hydroxybenzoate (PubChem CID 67107873) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is prop-1-ene;propyl 4-hydroxybenzoate.

Molecular Properties

Compound Nameprop-1-ene;propyl 4-hydroxybenzoate
PubChem CID67107873
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameprop-1-ene;propyl 4-hydroxybenzoate
SMILESC=CC.CCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3.C3H6/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6,11H,2,7H2,1H3;3H,1H2,2H3
InChIKeyYHSNFIBJTWCVNN-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate
CID 174491350
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of prop-1-ene;propyl 4-hydroxybenzoate?
The IUPAC name of prop-1-ene;propyl 4-hydroxybenzoate (CID 67107873) is prop-1-ene;propyl 4-hydroxybenzoate.
What is the SMILES notation for prop-1-ene;propyl 4-hydroxybenzoate?
The canonical SMILES for prop-1-ene;propyl 4-hydroxybenzoate is C=CC.CCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of prop-1-ene;propyl 4-hydroxybenzoate?
The InChIKey is YHSNFIBJTWCVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C3H6/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6,11H,2,7H2,1H3;3H,1H2,2H3.
What are the key properties of prop-1-ene;propyl 4-hydroxybenzoate?
prop-1-ene;propyl 4-hydroxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;propyl 4-hydroxybenzoate is sourced from PubChem (CID 67107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).