6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol

C20H36O2 — CID 3028513

IUPAC6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
SMILESC=CC1(C)CCC(C(C)CCC(O)C(C)(C)O)CC1C(=C)C
InChIInChI=1S/C20H36O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8,15-18,21-22H,1-2,9-13H2,3-7H3
InChIKeyRKWNTEYDMSSFLG-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.72
Rot. Bonds7

About 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol

6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol (PubChem CID 3028513) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol.

Molecular Properties

Compound Name6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
PubChem CID3028513
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
SMILESC=CC1(C)CCC(C(C)CCC(O)C(C)(C)O)CC1C(=C)C
InChIInChI=1S/C20H36O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8,15-18,21-22H,1-2,9-13H2,3-7H3
InChIKeyRKWNTEYDMSSFLG-UHFFFAOYSA-N
XLogP4.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol?
The IUPAC name of 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol (CID 3028513) is 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol.
What is the SMILES notation for 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol?
The canonical SMILES for 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol is C=CC1(C)CCC(C(C)CCC(O)C(C)(C)O)CC1C(=C)C.
What is the InChIKey of 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol?
The InChIKey is RKWNTEYDMSSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-8-20(7)12-11-16(13-17(20)14(2)3)15(4)9-10-18(21)19(5,6)22/h8,15-18,21-22H,1-2,9-13H2,3-7H3.
What are the key properties of 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol?
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol has a molecular weight of 308.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol is sourced from PubChem (CID 3028513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).