(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one

C15H16O3 — CID 140565988

IUPAC(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one
SMILESC#CCCC[C@@H]1OC(=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H16O3/c1-3-4-5-6-13-14(15(16)18-13)11-7-9-12(17-2)10-8-11/h1,7-10,13-14H,4-6H2,2H3/t13-,14-/m0/s1
InChIKeyBTRHJQGXOUKKNL-KBPBESRZSA-N
MW244.29 g/mol
LogP2.51
Rot. Bonds5

About (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one

(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one (PubChem CID 140565988) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one
PubChem CID140565988
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one
SMILESC#CCCC[C@@H]1OC(=O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H16O3/c1-3-4-5-6-13-14(15(16)18-13)11-7-9-12(17-2)10-8-11/h1,7-10,13-14H,4-6H2,2H3/t13-,14-/m0/s1
InChIKeyBTRHJQGXOUKKNL-KBPBESRZSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one?
The IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one (CID 140565988) is (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one is C#CCCC[C@@H]1OC(=O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one?
The InChIKey is BTRHJQGXOUKKNL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-4-5-6-13-14(15(16)18-13)11-7-9-12(17-2)10-8-11/h1,7-10,13-14H,4-6H2,2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one?
(3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-methoxyphenyl)-4-pent-4-ynyloxetan-2-one is sourced from PubChem (CID 140565988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).