[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate

C22H36O4 — CID 71508212

IUPAC[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H36O4/c1-14(2)19-9-8-16(4)21(25)10-7-15(3)11-20(24)12-17(5)22(13-19)26-18(6)23/h15-17,19,22H,1,7-13H2,2-6H3/t15-,16+,17+,19+,22+/m0/s1
InChIKeyIASAFXIPQZKOAE-GADAEZOWSA-N
MW364.53 g/mol
LogP4.90
Rot. Bonds2

About [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate

[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate (PubChem CID 71508212) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate.

Molecular Properties

Compound Name[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
PubChem CID71508212
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H36O4/c1-14(2)19-9-8-16(4)21(25)10-7-15(3)11-20(24)12-17(5)22(13-19)26-18(6)23/h15-17,19,22H,1,7-13H2,2-6H3/t15-,16+,17+,19+,22+/m0/s1
InChIKeyIASAFXIPQZKOAE-GADAEZOWSA-N
XLogP4.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.90
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 [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate?
The IUPAC name of [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate (CID 71508212) is [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate.
What is the SMILES notation for [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate?
The canonical SMILES for [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate is C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate?
The InChIKey is IASAFXIPQZKOAE-GADAEZOWSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(2)19-9-8-16(4)21(25)10-7-15(3)11-20(24)12-17(5)22(13-19)26-18(6)23/h15-17,19,22H,1,7-13H2,2-6H3/t15-,16+,17+,19+,22+/m0/s1.
What are the key properties of [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate?
[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate is sourced from PubChem (CID 71508212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).