(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate

C17H28O2 — CID 162920600

IUPAC(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate
SMILESCC(=O)OC1C(C(C)C)=C2CCC(C)C2CC1(C)C
InChIInChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3
InChIKeyCUSVAEBRYUBFQZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds2

About (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate

(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate (PubChem CID 162920600) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate.

Molecular Properties

Compound Name(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate
PubChem CID162920600
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate
SMILESCC(=O)OC1C(C(C)C)=C2CCC(C)C2CC1(C)C
InChIInChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3
InChIKeyCUSVAEBRYUBFQZ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
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 (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate?
The IUPAC name of (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate (CID 162920600) is (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate.
What is the SMILES notation for (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate?
The canonical SMILES for (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate is CC(=O)OC1C(C(C)C)=C2CCC(C)C2CC1(C)C.
What is the InChIKey of (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate?
The InChIKey is CUSVAEBRYUBFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3.
What are the key properties of (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate?
(1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate is sourced from PubChem (CID 162920600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).