propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate

C27H48O5 — CID 58646853

IUPACpropan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate
SMILESCC1=C(OC(C)C)C(C)(OC(C)C)C(C(C)(C(=O)OC(C)C)C(C)C)C(C)(C(C)C)C1=O
InChIInChI=1S/C27H48O5/c1-15(2)25(12)21(28)20(11)22(30-17(5)6)27(14,32-19(9)10)23(25)26(13,16(3)4)24(29)31-18(7)8/h15-19,23H,1-14H3
InChIKeyIYKNNONAQFZGJR-UHFFFAOYSA-N
MW452.68 g/mol
LogP6.34
Rot. Bonds9

About propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate

propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate (PubChem CID 58646853) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate
PubChem CID58646853
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Namepropan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate
SMILESCC1=C(OC(C)C)C(C)(OC(C)C)C(C(C)(C(=O)OC(C)C)C(C)C)C(C)(C(C)C)C1=O
InChIInChI=1S/C27H48O5/c1-15(2)25(12)21(28)20(11)22(30-17(5)6)27(14,32-19(9)10)23(25)26(13,16(3)4)24(29)31-18(7)8/h15-19,23H,1-14H3
InChIKeyIYKNNONAQFZGJR-UHFFFAOYSA-N
XLogP6.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate?
The IUPAC name of propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate (CID 58646853) is propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate.
What is the SMILES notation for propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate?
The canonical SMILES for propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate is CC1=C(OC(C)C)C(C)(OC(C)C)C(C(C)(C(=O)OC(C)C)C(C)C)C(C)(C(C)C)C1=O.
What is the InChIKey of propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate?
The InChIKey is IYKNNONAQFZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5/c1-15(2)25(12)21(28)20(11)22(30-17(5)6)27(14,32-19(9)10)23(25)26(13,16(3)4)24(29)31-18(7)8/h15-19,23H,1-14H3.
What are the key properties of propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate?
propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate has a molecular weight of 452.68 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3-dimethyl-2-[2,4,6-trimethyl-5-oxo-6-propan-2-yl-2,3-di(propan-2-yloxy)cyclohex-3-en-1-yl]butanoate is sourced from PubChem (CID 58646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).