tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate

C21H36O5 — CID 69243536

IUPACtert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(OC[C@H]1CCC[C@@H](OCOC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-7-12-21(13-8-2,19(22)26-20(3,4)5)25-15-17-10-9-11-18(14-17)24-16-23-6/h7-8,17-18H,1-2,9-16H2,3-6H3/t17-,18+/m0/s1
InChIKeyGRKMNCKKZWLSOX-ZWKOTPCHSA-N
MW368.51 g/mol
LogP4.41
Rot. Bonds11

About tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate

tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate (PubChem CID 69243536) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate
PubChem CID69243536
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nametert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(OC[C@H]1CCC[C@@H](OCOC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-7-12-21(13-8-2,19(22)26-20(3,4)5)25-15-17-10-9-11-18(14-17)24-16-23-6/h7-8,17-18H,1-2,9-16H2,3-6H3/t17-,18+/m0/s1
InChIKeyGRKMNCKKZWLSOX-ZWKOTPCHSA-N
XLogP4.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate?
The IUPAC name of tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate (CID 69243536) is tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate?
The canonical SMILES for tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate is C=CCC(CC=C)(OC[C@H]1CCC[C@@H](OCOC)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate?
The InChIKey is GRKMNCKKZWLSOX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H36O5/c1-7-12-21(13-8-2,19(22)26-20(3,4)5)25-15-17-10-9-11-18(14-17)24-16-23-6/h7-8,17-18H,1-2,9-16H2,3-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate?
tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate has a molecular weight of 368.51 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 69243536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).