methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C25H34O4 — CID 139796943

IUPACmethyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCOC(=O)C1C(CC(=O)OC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C25H34O4/c1-25(2,3)29-18(26)10-14-13-8-17(23(14)24(27)28-4)22-16-9-15(21(13)22)19-11-5-6-12(7-11)20(16)19/h5-6,11-17,19-23H,7-10H2,1-4H3
InChIKeyJCDNNFIJLXHDGR-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.09
Rot. Bonds3

About methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 139796943) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID139796943
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namemethyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCOC(=O)C1C(CC(=O)OC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C25H34O4/c1-25(2,3)29-18(26)10-14-13-8-17(23(14)24(27)28-4)22-16-9-15(21(13)22)19-11-5-6-12(7-11)20(16)19/h5-6,11-17,19-23H,7-10H2,1-4H3
InChIKeyJCDNNFIJLXHDGR-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 139796943) is methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is COC(=O)C1C(CC(=O)OC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is JCDNNFIJLXHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-25(2,3)29-18(26)10-14-13-8-17(23(14)24(27)28-4)22-16-9-15(21(13)22)19-11-5-6-12(7-11)20(16)19/h5-6,11-17,19-23H,7-10H2,1-4H3.
What are the key properties of methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 139796943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).