propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate

C19H28O4 — CID 54252816

IUPACpropyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate
SMILESCCCOC(=O)C1(CCCOCCCCc2ccccc2)CO1
InChIInChI=1S/C19H28O4/c1-2-13-22-18(20)19(16-23-19)12-8-15-21-14-7-6-11-17-9-4-3-5-10-17/h3-5,9-10H,2,6-8,11-16H2,1H3
InChIKeyQXYVNMVXYIXIRW-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.53
Rot. Bonds12

About propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate

propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate (PubChem CID 54252816) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepropyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate
PubChem CID54252816
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namepropyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate
SMILESCCCOC(=O)C1(CCCOCCCCc2ccccc2)CO1
InChIInChI=1S/C19H28O4/c1-2-13-22-18(20)19(16-23-19)12-8-15-21-14-7-6-11-17-9-4-3-5-10-17/h3-5,9-10H,2,6-8,11-16H2,1H3
InChIKeyQXYVNMVXYIXIRW-UHFFFAOYSA-N
XLogP3.53
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl [2-[2-(4-phenylbutoxy)ethyl]oxiran-2-yl] carbonate
CID 88707237
14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
10-butoxydecylbenzene
CID 151496754
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
methyl [2-[3-(2-phenylethoxy)propyl]oxiran-2-yl] carbonate
CID 88707529
carbanide;4-heptoxybutylbenzene
CID 158344773
2-(4-phenylbutoxy)acetic acid
CID 24769508
4-heptoxybutylbenzene;methane
CID 158099440
8-(8-phenyloctoxy)octylbenzene
CID 56628536

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate?
The IUPAC name of propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate (CID 54252816) is propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate.
What is the SMILES notation for propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate?
The canonical SMILES for propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate is CCCOC(=O)C1(CCCOCCCCc2ccccc2)CO1.
What is the InChIKey of propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate?
The InChIKey is QXYVNMVXYIXIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-13-22-18(20)19(16-23-19)12-8-15-21-14-7-6-11-17-9-4-3-5-10-17/h3-5,9-10H,2,6-8,11-16H2,1H3.
What are the key properties of propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate?
propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate is sourced from PubChem (CID 54252816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).