1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate

C19H30O5 — CID 142730112

IUPAC1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate
SMILESCCCCCCC(CC(O)CO)C(=O)OC(C)Oc1ccccc1
InChIInChI=1S/C19H30O5/c1-3-4-5-7-10-16(13-17(21)14-20)19(22)24-15(2)23-18-11-8-6-9-12-18/h6,8-9,11-12,15-17,20-21H,3-5,7,10,13-14H2,1-2H3
InChIKeyLCOGJTYXVRIXCQ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.28
Rot. Bonds12

About 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate

1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate (PubChem CID 142730112) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate.

Molecular Properties

Compound Name1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate
PubChem CID142730112
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate
SMILESCCCCCCC(CC(O)CO)C(=O)OC(C)Oc1ccccc1
InChIInChI=1S/C19H30O5/c1-3-4-5-7-10-16(13-17(21)14-20)19(22)24-15(2)23-18-11-8-6-9-12-18/h6,8-9,11-12,15-17,20-21H,3-5,7,10,13-14H2,1-2H3
InChIKeyLCOGJTYXVRIXCQ-UHFFFAOYSA-N
XLogP3.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate?
The IUPAC name of 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate (CID 142730112) is 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate.
What is the SMILES notation for 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate?
The canonical SMILES for 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate is CCCCCCC(CC(O)CO)C(=O)OC(C)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate?
The InChIKey is LCOGJTYXVRIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-4-5-7-10-16(13-17(21)14-20)19(22)24-15(2)23-18-11-8-6-9-12-18/h6,8-9,11-12,15-17,20-21H,3-5,7,10,13-14H2,1-2H3.
What are the key properties of 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate?
1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate has a molecular weight of 338.44 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate is sourced from PubChem (CID 142730112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).