ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate

C30H44O4 — CID 73334047

IUPACethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1O
InChIInChI=1S/C30H44O4/c1-4-7-9-11-13-15-26-21-24(17-19-28(26)31)25-18-20-29(34-23-30(32)33-6-3)27(22-25)16-14-12-10-8-5-2/h17-22,31H,4-16,23H2,1-3H3
InChIKeyOTIKVDVKNVXGFY-UHFFFAOYSA-N
MW468.68 g/mol
LogP8.03
Rot. Bonds17

About ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate

ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate (PubChem CID 73334047) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
PubChem CID73334047
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Nameethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1O
InChIInChI=1S/C30H44O4/c1-4-7-9-11-13-15-26-21-24(17-19-28(26)31)25-18-20-29(34-23-30(32)33-6-3)27(22-25)16-14-12-10-8-5-2/h17-22,31H,4-16,23H2,1-3H3
InChIKeyOTIKVDVKNVXGFY-UHFFFAOYSA-N
XLogP8.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate (CID 73334047) is ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate is CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1O.
What is the InChIKey of ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The InChIKey is OTIKVDVKNVXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-4-7-9-11-13-15-26-21-24(17-19-28(26)31)25-18-20-29(34-23-30(32)33-6-3)27(22-25)16-14-12-10-8-5-2/h17-22,31H,4-16,23H2,1-3H3.
What are the key properties of ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate has a molecular weight of 468.68 g/mol, XLogP of 8.03, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate is sourced from PubChem (CID 73334047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).