methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate

C18H30O4 — CID 174091125

IUPACmethyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)[C@@H]1CC[C@](CC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]1C
InChIInChI=1S/C18H30O4/c1-12(2)14-8-9-18(10-13(14)3,16(20)21-7)11-15(19)22-17(4,5)6/h13-14H,1,8-11H2,2-7H3/t13-,14+,18+/m1/s1
InChIKeyOQVUAKIBMJSBQN-GLJUWKHASA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds4

About methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate

methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 174091125) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID174091125
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)[C@@H]1CC[C@](CC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]1C
InChIInChI=1S/C18H30O4/c1-12(2)14-8-9-18(10-13(14)3,16(20)21-7)11-15(19)22-17(4,5)6/h13-14H,1,8-11H2,2-7H3/t13-,14+,18+/m1/s1
InChIKeyOQVUAKIBMJSBQN-GLJUWKHASA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 174091125) is methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)[C@@H]1CC[C@](CC(=O)OC(C)(C)C)(C(=O)OC)C[C@H]1C.
What is the InChIKey of methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is OQVUAKIBMJSBQN-GLJUWKHASA-N. The full InChI is InChI=1S/C18H30O4/c1-12(2)14-8-9-18(10-13(14)3,16(20)21-7)11-15(19)22-17(4,5)6/h13-14H,1,8-11H2,2-7H3/t13-,14+,18+/m1/s1.
What are the key properties of methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate?
methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 174091125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).