(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate

C17H28O2 — CID 131751920

IUPAC(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate
SMILESC=CC1(C)CCC(C(C)C)C(OC(C)=O)C1C(=C)C
InChIInChI=1S/C17H28O2/c1-8-17(7)10-9-14(11(2)3)16(19-13(6)18)15(17)12(4)5/h8,11,14-16H,1,4,9-10H2,2-3,5-7H3
InChIKeyYDQZSIGUGOIRSL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.37
Rot. Bonds4

About (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate

(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate (PubChem CID 131751920) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate.

Molecular Properties

Compound Name(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate
PubChem CID131751920
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate
SMILESC=CC1(C)CCC(C(C)C)C(OC(C)=O)C1C(=C)C
InChIInChI=1S/C17H28O2/c1-8-17(7)10-9-14(11(2)3)16(19-13(6)18)15(17)12(4)5/h8,11,14-16H,1,4,9-10H2,2-3,5-7H3
InChIKeyYDQZSIGUGOIRSL-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
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 (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate?
The IUPAC name of (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate (CID 131751920) is (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate.
What is the SMILES notation for (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate?
The canonical SMILES for (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate is C=CC1(C)CCC(C(C)C)C(OC(C)=O)C1C(=C)C.
What is the InChIKey of (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate?
The InChIKey is YDQZSIGUGOIRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11(2)3)16(19-13(6)18)15(17)12(4)5/h8,11,14-16H,1,4,9-10H2,2-3,5-7H3.
What are the key properties of (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate?
(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate has a molecular weight of 264.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate is sourced from PubChem (CID 131751920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).