tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate

C22H38O5 — CID 58951522

IUPACtert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
SMILESC=CCC(C)(OC[C@@H]1CCC[C@H](OC2CCCCO2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38O5/c1-6-13-22(5,20(23)27-21(2,3)4)25-16-17-10-9-11-18(15-17)26-19-12-7-8-14-24-19/h6,17-19H,1,7-16H2,2-5H3/t17-,18+,19?,22?/m1/s1
InChIKeyPZEACODEUQJJKG-MVLYANGWSA-N
MW382.54 g/mol
LogP4.78
Rot. Bonds8

About tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate

tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate (PubChem CID 58951522) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
PubChem CID58951522
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Nametert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
SMILESC=CCC(C)(OC[C@@H]1CCC[C@H](OC2CCCCO2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38O5/c1-6-13-22(5,20(23)27-21(2,3)4)25-16-17-10-9-11-18(15-17)26-19-12-7-8-14-24-19/h6,17-19H,1,7-16H2,2-5H3/t17-,18+,19?,22?/m1/s1
InChIKeyPZEACODEUQJJKG-MVLYANGWSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate (CID 58951522) is tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate is C=CCC(C)(OC[C@@H]1CCC[C@H](OC2CCCCO2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate?
The InChIKey is PZEACODEUQJJKG-MVLYANGWSA-N. The full InChI is InChI=1S/C22H38O5/c1-6-13-22(5,20(23)27-21(2,3)4)25-16-17-10-9-11-18(15-17)26-19-12-7-8-14-24-19/h6,17-19H,1,7-16H2,2-5H3/t17-,18+,19?,22?/m1/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate?
tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate has a molecular weight of 382.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate is sourced from PubChem (CID 58951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).