tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate

C23H38O5 — CID 11494919

IUPACtert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate
SMILESCC(C)CC(C/C=C1/CC(/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C
InChIInChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10+,19-9-
InChIKeyAKVCUOZKJVRCQK-PQONSAHMSA-N
MW394.55 g/mol
LogP4.59
Rot. Bonds9

About tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate

tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate (PubChem CID 11494919) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate
PubChem CID11494919
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Nametert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate
SMILESCC(C)CC(C/C=C1/CC(/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C
InChIInChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10+,19-9-
InChIKeyAKVCUOZKJVRCQK-PQONSAHMSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
CID 11624847
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 11250643
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate
CID 11151950
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
CID 122487311
(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid
CID 24820687
tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
CID 71812869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate (CID 11494919) is tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate is CC(C)CC(C/C=C1/CC(/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C.
What is the InChIKey of tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The InChIKey is AKVCUOZKJVRCQK-PQONSAHMSA-N. The full InChI is InChI=1S/C23H38O5/c1-16(2)12-18(13-17(3)4)8-9-19-14-23(15-24,28-21(19)26)11-10-20(25)27-22(5,6)7/h9-11,16-18,24H,8,12-15H2,1-7H3/b11-10+,19-9-.
What are the key properties of tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate?
tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate has a molecular weight of 394.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 11494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).