methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

C25H30O2 — CID 21185946

IUPACmethyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
SMILESC=C(c1cc2c(cc1C)C(C)(C)CCC2(C)C)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30O2/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-10-8-9-11-19(18)23(26)27-7/h8-11,14-15H,2,12-13H2,1,3-7H3
InChIKeyLKHGSONPMFMYBT-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.19
Rot. Bonds3

About methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (PubChem CID 21185946) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
PubChem CID21185946
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Namemethyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
SMILESC=C(c1cc2c(cc1C)C(C)(C)CCC2(C)C)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30O2/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-10-8-9-11-19(18)23(26)27-7/h8-11,14-15H,2,12-13H2,1,3-7H3
InChIKeyLKHGSONPMFMYBT-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate with MolForge

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 67664829
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
N-(3-methylphenyl)-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 90348625
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215
(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid
CID 21185962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (CID 21185946) is methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is C=C(c1cc2c(cc1C)C(C)(C)CCC2(C)C)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The InChIKey is LKHGSONPMFMYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-10-8-9-11-19(18)23(26)27-7/h8-11,14-15H,2,12-13H2,1,3-7H3.
What are the key properties of methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate has a molecular weight of 362.51 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 21185946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).