[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate

C22H36O4 — CID 74051503

IUPAC[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
SMILESC=CC1(C)CCC(C(=CCC(O)C(C)(C)O)COC(C)=O)CC1C(=C)C
InChIInChI=1S/C22H36O4/c1-8-22(7)12-11-17(13-19(22)15(2)3)18(14-26-16(4)23)9-10-20(24)21(5,6)25/h8-9,17,19-20,24-25H,1-2,10-14H2,3-7H3
InChIKeyMGQIOAOGJKBJTP-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.18
Rot. Bonds8

About [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate

[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate (PubChem CID 74051503) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate.

Molecular Properties

Compound Name[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
PubChem CID74051503
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
SMILESC=CC1(C)CCC(C(=CCC(O)C(C)(C)O)COC(C)=O)CC1C(=C)C
InChIInChI=1S/C22H36O4/c1-8-22(7)12-11-17(13-19(22)15(2)3)18(14-26-16(4)23)9-10-20(24)21(5,6)25/h8-9,17,19-20,24-25H,1-2,10-14H2,3-7H3
InChIKeyMGQIOAOGJKBJTP-UHFFFAOYSA-N
XLogP4.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
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 [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate?
The IUPAC name of [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate (CID 74051503) is [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate.
What is the SMILES notation for [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate?
The canonical SMILES for [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate is C=CC1(C)CCC(C(=CCC(O)C(C)(C)O)COC(C)=O)CC1C(=C)C.
What is the InChIKey of [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate?
The InChIKey is MGQIOAOGJKBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-22(7)12-11-17(13-19(22)15(2)3)18(14-26-16(4)23)9-10-20(24)21(5,6)25/h8-9,17,19-20,24-25H,1-2,10-14H2,3-7H3.
What are the key properties of [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate?
[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate is sourced from PubChem (CID 74051503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).