tert-butyl (3S)-3-acetyloxypent-4-enoate

C11H18O4 — CID 10976816

IUPACtert-butyl (3S)-3-acetyloxypent-4-enoate
SMILESCC(=O)O[C@@H](CC(=O)OC(C)(C)C)C=C
InChIInChI=1S/C11H18O4/c1-6-9(14-8(2)12)7-10(13)15-11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m1/s1
InChIKeyJTNQIAWUXFOHFQ-SECBINFHSA-N
MW214.26 g/mol
LogP1.60
Rot. Bonds7

About tert-butyl (3S)-3-acetyloxypent-4-enoate

tert-butyl (3S)-3-acetyloxypent-4-enoate (PubChem CID 10976816) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetyloxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetyloxypent-4-enoate
PubChem CID10976816
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl (3S)-3-acetyloxypent-4-enoate
SMILESCC(=O)O[C@@H](CC(=O)OC(C)(C)C)C=C
InChIInChI=1S/C11H18O4/c1-6-9(14-8(2)12)7-10(13)15-11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m1/s1
InChIKeyJTNQIAWUXFOHFQ-SECBINFHSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity250

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dimethylethyl) 3-(2-propen-1-yl) propanedioate
CID 10330406
Ethyl 3-tert-butylperoxy-2-methylidenebutanoate
CID 14979661
Tert-butyl 3-prop-2-enoxypropanoate
CID 10103900
Tert-butyl 3-but-3-en-2-yloxypropanoate
CID 11820110
Ethyl 2-methylidene-3-pent-4-enylperoxybutanoate
CID 11085540
Ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate
CID 16663326
Propan-2-yl 3-(methoxymethoxy)pent-4-enoate
CID 16719805
Tert-butyl 2-(acetyloxymethyl)hepta-2,3-dienoate
CID 122227368
Diethyl 2-(1-methoxyprop-2-enyl)-2-prop-2-enylpropanedioate
CID 134919019
Ethyl 3-prop-2-enoxypent-4-enoate
CID 134980746
Ethyl 3-ethoxy-2-fluoropent-4-enoate
CID 88797382
3-Acetoxy-2-methyl-hex-4-enoic acid, methyl ester
CID 5363449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetyloxypent-4-enoate?
The IUPAC name of tert-butyl (3S)-3-acetyloxypent-4-enoate (CID 10976816) is tert-butyl (3S)-3-acetyloxypent-4-enoate.
What is the SMILES notation for tert-butyl (3S)-3-acetyloxypent-4-enoate?
The canonical SMILES for tert-butyl (3S)-3-acetyloxypent-4-enoate is CC(=O)O[C@@H](CC(=O)OC(C)(C)C)C=C.
What is the InChIKey of tert-butyl (3S)-3-acetyloxypent-4-enoate?
The InChIKey is JTNQIAWUXFOHFQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-9(14-8(2)12)7-10(13)15-11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m1/s1.
What are the key properties of tert-butyl (3S)-3-acetyloxypent-4-enoate?
tert-butyl (3S)-3-acetyloxypent-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetyloxypent-4-enoate is sourced from PubChem (CID 10976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).