octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate

C36H40O2 — CID 59073970

IUPACoctyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)cc2)=CCC3(C)C)cc1
InChIInChI=1S/C36H40O2/c1-5-6-7-8-9-10-25-38-35(37)31-20-15-28(16-21-31)13-14-29-17-22-34-33(26-29)32(23-24-36(34,3)4)30-18-11-27(2)12-19-30/h11-12,15-23,26H,5-10,24-25H2,1-4H3
InChIKeyMPRHSDDLYMRBMW-UHFFFAOYSA-N
MW504.71 g/mol
LogP9.03
Rot. Bonds9

About octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate

octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate (PubChem CID 59073970) has the molecular formula C36H40O2 and a molecular weight of 504.71 g/mol. Its IUPAC name is octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameoctyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
PubChem CID59073970
Molecular FormulaC36H40O2
Molecular Weight504.71 g/mol
Exact Mass504.30
IUPAC Nameoctyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)cc2)=CCC3(C)C)cc1
InChIInChI=1S/C36H40O2/c1-5-6-7-8-9-10-25-38-35(37)31-20-15-28(16-21-31)13-14-29-17-22-34-33(26-29)32(23-24-36(34,3)4)30-18-11-27(2)12-19-30/h11-12,15-23,26H,5-10,24-25H2,1-4H3
InChIKeyMPRHSDDLYMRBMW-UHFFFAOYSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
triacontyl 4-methylbenzoate
CID 151561667
ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323730
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
5-oxononyl 4-methylbenzoate
CID 102035824

Frequently Asked Questions

What is the IUPAC name of octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The IUPAC name of octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate (CID 59073970) is octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate.
What is the SMILES notation for octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The canonical SMILES for octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate is CCCCCCCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2ccc(C)cc2)=CCC3(C)C)cc1.
What is the InChIKey of octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
The InChIKey is MPRHSDDLYMRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O2/c1-5-6-7-8-9-10-25-38-35(37)31-20-15-28(16-21-31)13-14-29-17-22-34-33(26-29)32(23-24-36(34,3)4)30-18-11-27(2)12-19-30/h11-12,15-23,26H,5-10,24-25H2,1-4H3.
What are the key properties of octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate?
octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 504.71 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 59073970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).