propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate

C15H26O3 — CID 102021709

IUPACpropan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate
SMILESC=C[C@H](CCC)[C@H](CCC)C(=O)C(=O)OC(C)C
InChIInChI=1S/C15H26O3/c1-6-9-12(8-3)13(10-7-2)14(16)15(17)18-11(4)5/h8,11-13H,3,6-7,9-10H2,1-2,4-5H3/t12-,13+/m1/s1
InChIKeyCTJLPQVEINPNDJ-OLZOCXBDSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds9

About propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate

propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate (PubChem CID 102021709) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate.

Molecular Properties

Compound Namepropan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate
PubChem CID102021709
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namepropan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate
SMILESC=C[C@H](CCC)[C@H](CCC)C(=O)C(=O)OC(C)C
InChIInChI=1S/C15H26O3/c1-6-9-12(8-3)13(10-7-2)14(16)15(17)18-11(4)5/h8,11-13H,3,6-7,9-10H2,1-2,4-5H3/t12-,13+/m1/s1
InChIKeyCTJLPQVEINPNDJ-OLZOCXBDSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004444
(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
(2R,3R)-2-bromo-3-ethenylhexanoic acid
CID 5324950
ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
CID 158770655
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
propan-2-yl (2R,3S)-3-ethenyl-2-hydroxy-2-prop-1-en-2-ylhexanoate
CID 102250136
propan-2-yl (2S,3R)-3-ethenyl-2-hydroxy-2-prop-1-en-2-ylhexanoate
CID 102250137
carbonic acid;3-methylhex-1-ene
CID 161181273
3-methyl-2-propylpentanoic acid
CID 54305821
(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid
CID 11041368

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate?
The IUPAC name of propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate (CID 102021709) is propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate.
What is the SMILES notation for propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate?
The canonical SMILES for propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate is C=C[C@H](CCC)[C@H](CCC)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate?
The InChIKey is CTJLPQVEINPNDJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-9-12(8-3)13(10-7-2)14(16)15(17)18-11(4)5/h8,11-13H,3,6-7,9-10H2,1-2,4-5H3/t12-,13+/m1/s1.
What are the key properties of propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate?
propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate is sourced from PubChem (CID 102021709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).