1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

C18H26O4 — CID 91711379

IUPAC1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCCc1cccc(OC(=O)CCCC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C18H26O4/c1-5-15-8-6-9-16(12-15)22-18(20)11-7-10-17(19)21-14(4)13(2)3/h6,8-9,12-14H,5,7,10-11H2,1-4H3
InChIKeyWLRRIDZKHYGPLU-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.91
Rot. Bonds8

About 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91711379) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91711379
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCCc1cccc(OC(=O)CCCC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C18H26O4/c1-5-15-8-6-9-16(12-15)22-18(20)11-7-10-17(19)21-14(4)13(2)3/h6,8-9,12-14H,5,7,10-11H2,1-4H3
InChIKeyWLRRIDZKHYGPLU-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
(3-ethylphenyl) nonanoate
CID 91711448
1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
CID 91711661
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709250
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709134
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91711379) is 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CCc1cccc(OC(=O)CCCC(=O)OC(C)C(C)C)c1.
What is the InChIKey of 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is WLRRIDZKHYGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-15-8-6-9-16(12-15)22-18(20)11-7-10-17(19)21-14(4)13(2)3/h6,8-9,12-14H,5,7,10-11H2,1-4H3.
What are the key properties of 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91711379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).