(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate

C18H28O2 — CID 20678449

IUPAC(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3
InChIKeyBACMWVXPAICBIM-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.37
Rot. Bonds3

About (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate

(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (PubChem CID 20678449) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
PubChem CID20678449
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3
InChIKeyBACMWVXPAICBIM-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The IUPAC name of (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate (CID 20678449) is (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate.
What is the SMILES notation for (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The canonical SMILES for (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(C)C21.
What is the InChIKey of (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
The InChIKey is BACMWVXPAICBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3.
What are the key properties of (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate?
(3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate has a molecular weight of 276.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate is sourced from PubChem (CID 20678449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).