4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene

C40H48O2 — CID 67585796

IUPAC4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene
SMILESC=C(C)C1CC(C)(C)c2ccccc2C1(C)C.CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H24O2.C17H24/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25;1-12(2)15-11-16(3,4)13-9-7-8-10-14(13)17(15,5)6/h7-12,15H,13-14H2,1-4H3,(H,24,25);7-10,15H,1,11H2,2-6H3
InChIKeyVKMLALFMANGUCM-UHFFFAOYSA-N
MW560.82 g/mol
LogP9.97
Rot. Bonds2

About 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene

4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene (PubChem CID 67585796) has the molecular formula C40H48O2 and a molecular weight of 560.82 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene
PubChem CID67585796
Molecular FormulaC40H48O2
Molecular Weight560.82 g/mol
Exact Mass560.37
IUPAC Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene
SMILESC=C(C)C1CC(C)(C)c2ccccc2C1(C)C.CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H24O2.C17H24/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25;1-12(2)15-11-16(3,4)13-9-7-8-10-14(13)17(15,5)6/h7-12,15H,13-14H2,1-4H3,(H,24,25);7-10,15H,1,11H2,2-6H3
InChIKeyVKMLALFMANGUCM-UHFFFAOYSA-N
XLogP9.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene (CID 67585796) is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene is C=C(C)C1CC(C)(C)c2ccccc2C1(C)C.CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene?
The InChIKey is VKMLALFMANGUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2.C17H24/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25;1-12(2)15-11-16(3,4)13-9-7-8-10-14(13)17(15,5)6/h7-12,15H,13-14H2,1-4H3,(H,24,25);7-10,15H,1,11H2,2-6H3.
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene?
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene has a molecular weight of 560.82 g/mol, XLogP of 9.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene is sourced from PubChem (CID 67585796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).