pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate

C21H34O5 — CID 174491350

IUPACpent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate
SMILESCC=CCC.CCCOC(=O)CC.CCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3.C6H12O2.C5H10/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-5-8-6(7)4-2;1-3-5-4-2/h3-6,11H,2,7H2,1H3;3-5H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySEBDDKQDJWTLTQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.28
Rot. Bonds7

About pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate

pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate (PubChem CID 174491350) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate.

Molecular Properties

Compound Namepent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate
PubChem CID174491350
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namepent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate
SMILESCC=CCC.CCCOC(=O)CC.CCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3.C6H12O2.C5H10/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-5-8-6(7)4-2;1-3-5-4-2/h3-6,11H,2,7H2,1H3;3-5H2,1-2H3;3,5H,4H2,1-2H3
InChIKeySEBDDKQDJWTLTQ-UHFFFAOYSA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-hydroxybenzoate
CID 66683808
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
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
4-methylphenol;propyl propanoate
CID 174290139
[(E)-hept-4-enyl] 4-hydroxybenzoate
CID 101322234
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
4-hydroxybenzoic acid;pent-2-ene
CID 174305627

Frequently Asked Questions

What is the IUPAC name of pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate?
The IUPAC name of pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate (CID 174491350) is pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate.
What is the SMILES notation for pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate?
The canonical SMILES for pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate is CC=CCC.CCCOC(=O)CC.CCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate?
The InChIKey is SEBDDKQDJWTLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C6H12O2.C5H10/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-3-5-8-6(7)4-2;1-3-5-4-2/h3-6,11H,2,7H2,1H3;3-5H2,1-2H3;3,5H,4H2,1-2H3.
What are the key properties of pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate?
pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate has a molecular weight of 366.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate is sourced from PubChem (CID 174491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).