(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane

C19H32O2 — CID 173200428

IUPAC(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
SMILESCC.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)CC21
InChIInChI=1S/C17H26O2.C2H6/c1-5-13(4)17(18)19-16-10-12(3)8-14-7-6-11(2)9-15(14)16;1-2/h6-8,11-13,15-16H,5,9-10H2,1-4H3;1-2H3
InChIKeyLGRMWNCOSOCUQQ-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.15
Rot. Bonds3

About (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane

(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane (PubChem CID 173200428) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane.

Molecular Properties

Compound Name(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
PubChem CID173200428
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
SMILESCC.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)CC21
InChIInChI=1S/C17H26O2.C2H6/c1-5-13(4)17(18)19-16-10-12(3)8-14-7-6-11(2)9-15(14)16;1-2/h6-8,11-13,15-16H,5,9-10H2,1-4H3;1-2H3
InChIKeyLGRMWNCOSOCUQQ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane?
The IUPAC name of (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane (CID 173200428) is (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane.
What is the SMILES notation for (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane?
The canonical SMILES for (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane is CC.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)CC21.
What is the InChIKey of (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane?
The InChIKey is LGRMWNCOSOCUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C2H6/c1-5-13(4)17(18)19-16-10-12(3)8-14-7-6-11(2)9-15(14)16;1-2/h6-8,11-13,15-16H,5,9-10H2,1-4H3;1-2H3.
What are the key properties of (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane?
(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane has a molecular weight of 292.46 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane is sourced from PubChem (CID 173200428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).