(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate

C20H28O3 — CID 3504628

IUPAC(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate
SMILESC=C(C)C1CC2(C)C(=CC1=O)CCC(OC(=O)C(C)=CC)C2C
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3
InChIKeyISTBXSFGFOYLTM-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds3

About (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate

(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate (PubChem CID 3504628) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate
PubChem CID3504628
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate
SMILESC=C(C)C1CC2(C)C(=CC1=O)CCC(OC(=O)C(C)=CC)C2C
InChIInChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3
InChIKeyISTBXSFGFOYLTM-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate?
The IUPAC name of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate (CID 3504628) is (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate?
The canonical SMILES for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate is C=C(C)C1CC2(C)C(=CC1=O)CCC(OC(=O)C(C)=CC)C2C.
What is the InChIKey of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate?
The InChIKey is ISTBXSFGFOYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3.
What are the key properties of (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate?
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 3504628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).