1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate

C22H34O4 — CID 175120318

IUPAC1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
SMILESCCCCCC(CCCC)(C(=O)OCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C22H34O4/c1-4-7-13-17-22(16-8-5-2,20(23)25-18-9-6-3)21(24)26-19-14-11-10-12-15-19/h10-12,14-15H,4-9,13,16-18H2,1-3H3
InChIKeyOHHYACCXAAOTJA-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.69
Rot. Bonds13

About 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate

1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate (PubChem CID 175120318) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
PubChem CID175120318
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
SMILESCCCCCC(CCCC)(C(=O)OCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C22H34O4/c1-4-7-13-17-22(16-8-5-2,20(23)25-18-9-6-3)21(24)26-19-14-11-10-12-15-19/h10-12,14-15H,4-9,13,16-18H2,1-3H3
InChIKeyOHHYACCXAAOTJA-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91705545
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
butyl 2-benzyl-2-butylhexanoate
CID 57035745
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate (CID 175120318) is 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate is CCCCCC(CCCC)(C(=O)OCCCC)C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate?
The InChIKey is OHHYACCXAAOTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-7-13-17-22(16-8-5-2,20(23)25-18-9-6-3)21(24)26-19-14-11-10-12-15-19/h10-12,14-15H,4-9,13,16-18H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate?
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate is sourced from PubChem (CID 175120318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).