[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate

C21H32O6 — CID 177470309

IUPAC[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate
SMILESC=CCCC(C/C=C\C)(C(C)=O)C(=O)O[C@H](C)C[C@H](C)OC(=O)OCC=C
InChIInChI=1S/C21H32O6/c1-7-10-12-21(18(6)22,13-11-8-2)19(23)26-16(4)15-17(5)27-20(24)25-14-9-3/h7-9,11,16-17H,1,3,10,12-15H2,2,4-6H3/b11-8-/t16-,17+,21?/m1/s1
InChIKeyRWBUKMKXUUOGQI-JPKFXCFSSA-N
MW380.48 g/mol
LogP4.54
Rot. Bonds13

About [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate

[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate (PubChem CID 177470309) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate.

Molecular Properties

Compound Name[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate
PubChem CID177470309
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate
SMILESC=CCCC(C/C=C\C)(C(C)=O)C(=O)O[C@H](C)C[C@H](C)OC(=O)OCC=C
InChIInChI=1S/C21H32O6/c1-7-10-12-21(18(6)22,13-11-8-2)19(23)26-16(4)15-17(5)27-20(24)25-14-9-3/h7-9,11,16-17H,1,3,10,12-15H2,2,4-6H3/b11-8-/t16-,17+,21?/m1/s1
InChIKeyRWBUKMKXUUOGQI-JPKFXCFSSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate?
The IUPAC name of [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate (CID 177470309) is [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate.
What is the SMILES notation for [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate?
The canonical SMILES for [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate is C=CCCC(C/C=C\C)(C(C)=O)C(=O)O[C@H](C)C[C@H](C)OC(=O)OCC=C.
What is the InChIKey of [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate?
The InChIKey is RWBUKMKXUUOGQI-JPKFXCFSSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-10-12-21(18(6)22,13-11-8-2)19(23)26-16(4)15-17(5)27-20(24)25-14-9-3/h7-9,11,16-17H,1,3,10,12-15H2,2,4-6H3/b11-8-/t16-,17+,21?/m1/s1.
What are the key properties of [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate?
[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate has a molecular weight of 380.48 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate is sourced from PubChem (CID 177470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).