methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate

C21H34O2 — CID 163025469

IUPACmethyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate
SMILESCOC(=O)C=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,14,17-18H,7,9-13H2,1-6H3
InChIKeyULUVTDOVIRYSSF-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.68
Rot. Bonds4

About methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate

methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate (PubChem CID 163025469) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate
PubChem CID163025469
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate
SMILESCOC(=O)C=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,14,17-18H,7,9-13H2,1-6H3
InChIKeyULUVTDOVIRYSSF-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate?
The IUPAC name of methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate (CID 163025469) is methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate.
What is the SMILES notation for methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate?
The canonical SMILES for methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate is COC(=O)C=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.
What is the InChIKey of methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate?
The InChIKey is ULUVTDOVIRYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,14,17-18H,7,9-13H2,1-6H3.
What are the key properties of methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate?
methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate has a molecular weight of 318.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate is sourced from PubChem (CID 163025469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).