1-O-butyl 5-O-(2-propylphenyl) pentanedioate

C18H26O4 — CID 91708640

IUPAC1-O-butyl 5-O-(2-propylphenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C18H26O4/c1-3-5-14-21-17(19)12-8-13-18(20)22-16-11-7-6-10-15(16)9-4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
InChIKeyIVCMQZZJFRWOBE-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.06
Rot. Bonds10

About 1-O-butyl 5-O-(2-propylphenyl) pentanedioate

1-O-butyl 5-O-(2-propylphenyl) pentanedioate (PubChem CID 91708640) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-propylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-propylphenyl) pentanedioate
PubChem CID91708640
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-butyl 5-O-(2-propylphenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C18H26O4/c1-3-5-14-21-17(19)12-8-13-18(20)22-16-11-7-6-10-15(16)9-4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
InChIKeyIVCMQZZJFRWOBE-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
(2-butylphenyl) heptanoate
CID 174752074
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
hexyl (2-propylphenyl) carbonate
CID 67179757
1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91734339
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-propylphenyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-propylphenyl) pentanedioate (CID 91708640) is 1-O-butyl 5-O-(2-propylphenyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-propylphenyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-propylphenyl) pentanedioate is CCCCOC(=O)CCCC(=O)Oc1ccccc1CCC.
What is the InChIKey of 1-O-butyl 5-O-(2-propylphenyl) pentanedioate?
The InChIKey is IVCMQZZJFRWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-14-21-17(19)12-8-13-18(20)22-16-11-7-6-10-15(16)9-4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-(2-propylphenyl) pentanedioate?
1-O-butyl 5-O-(2-propylphenyl) pentanedioate has a molecular weight of 306.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-propylphenyl) pentanedioate is sourced from PubChem (CID 91708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).