tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate

C21H32O3 — CID 122194616

IUPACtert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C21H32O3/c1-19(2,3)24-18(23)11-9-15-8-10-17-20(4,5)12-7-13-21(17,6)16(15)14-22/h8-9,11,14,16-17H,7,10,12-13H2,1-6H3/b11-9+/t16-,17-,21+/m0/s1
InChIKeyMERRKBBALWEHIV-GPRPILCGSA-N
MW332.48 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate

tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 122194616) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
PubChem CID122194616
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nametert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C21H32O3/c1-19(2,3)24-18(23)11-9-15-8-10-17-20(4,5)12-7-13-21(17,6)16(15)14-22/h8-9,11,14,16-17H,7,10,12-13H2,1-6H3/b11-9+/t16-,17-,21+/m0/s1
InChIKeyMERRKBBALWEHIV-GPRPILCGSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate (CID 122194616) is tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is MERRKBBALWEHIV-GPRPILCGSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2,3)24-18(23)11-9-15-8-10-17-20(4,5)12-7-13-21(17,6)16(15)14-22/h8-9,11,14,16-17H,7,10,12-13H2,1-6H3/b11-9+/t16-,17-,21+/m0/s1.
What are the key properties of tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 122194616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).