benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate

C20H28O4 — CID 86609034

IUPACbenzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
SMILESCCCCC[C@@H]1OC(=O)[C@]1(CCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28O4/c1-3-5-8-13-17-20(14-6-4-2,19(22)24-17)18(21)23-15-16-11-9-7-10-12-16/h7,9-12,17H,3-6,8,13-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyVZQZIMSXZGZXPD-PXNSSMCTSA-N
MW332.44 g/mol
LogP4.41
Rot. Bonds10

About benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate

benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate (PubChem CID 86609034) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
PubChem CID86609034
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namebenzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
SMILESCCCCC[C@@H]1OC(=O)[C@]1(CCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28O4/c1-3-5-8-13-17-20(14-6-4-2,19(22)24-17)18(21)23-15-16-11-9-7-10-12-16/h7,9-12,17H,3-6,8,13-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyVZQZIMSXZGZXPD-PXNSSMCTSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

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CID 122657805
benzyl 1-butylcyclohex-3-ene-1-carboxylate
CID 67113420
benzyl heptadecanoate
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benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
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CID 155543608
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CID 18370296

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate (CID 86609034) is benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate is CCCCC[C@@H]1OC(=O)[C@]1(CCCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate?
The InChIKey is VZQZIMSXZGZXPD-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28O4/c1-3-5-8-13-17-20(14-6-4-2,19(22)24-17)18(21)23-15-16-11-9-7-10-12-16/h7,9-12,17H,3-6,8,13-15H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate?
benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate is sourced from PubChem (CID 86609034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).