octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C33H44O4 — CID 70148248

IUPACoctyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCCCCCCCCOC(=O)c1ccccc1O.Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C18H22O.C15H22O3/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h5-8,11,15H,9-10H2,1-4H3;7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyFFBRNSNCUUHWRD-UHFFFAOYSA-N
MW504.71 g/mol
LogP8.31
Rot. Bonds9

About octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 70148248) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Nameoctyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID70148248
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Nameoctyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCCCCCCCCOC(=O)c1ccccc1O.Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C18H22O.C15H22O3/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h5-8,11,15H,9-10H2,1-4H3;7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyFFBRNSNCUUHWRD-UHFFFAOYSA-N
XLogP8.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide
CID 67806258
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 70148248) is octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is CCCCCCCCOC(=O)c1ccccc1O.Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is FFBRNSNCUUHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C15H22O3/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h5-8,11,15H,9-10H2,1-4H3;7-8,10-11,16H,2-6,9,12H2,1H3.
What are the key properties of octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 504.71 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 70148248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).