4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate

C50H75NO8 — CID 174417760

IUPAC4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.CCCCCCCCOC(=O)c1ccccc1O.CCCCCCCCc1c(C(=O)O)cc(C)c(N)c1C
InChIInChI=1S/C18H26O3.C17H27NO2.C15H22O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-4-5-6-7-8-9-10-14-13(3)16(18)12(2)11-15(14)17(19)20;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-10,12-13,15H,3-7,11,14H2,1-2H3;11H,4-10,18H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyYRECAMBAAUKRDR-UHFFFAOYSA-N
MW818.15 g/mol
LogP12.97
Rot. Bonds26

About 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate

4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate (PubChem CID 174417760) has the molecular formula C50H75NO8 and a molecular weight of 818.15 g/mol. Its IUPAC name is 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate
PubChem CID174417760
Molecular FormulaC50H75NO8
Molecular Weight818.15 g/mol
Exact Mass817.55
IUPAC Name4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.CCCCCCCCOC(=O)c1ccccc1O.CCCCCCCCc1c(C(=O)O)cc(C)c(N)c1C
InChIInChI=1S/C18H26O3.C17H27NO2.C15H22O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-4-5-6-7-8-9-10-14-13(3)16(18)12(2)11-15(14)17(19)20;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-10,12-13,15H,3-7,11,14H2,1-2H3;11H,4-10,18H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyYRECAMBAAUKRDR-UHFFFAOYSA-N
XLogP12.97
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.15
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
icosyl 2-hydroxybenzoate
CID 19044963
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520
hexadecyl 2-hydroxybenzoate;pyridine
CID 70399762

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate?
The IUPAC name of 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate (CID 174417760) is 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate.
What is the SMILES notation for 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate?
The canonical SMILES for 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate is CCCCCCCCOC(=O)C(=Cc1ccccc1)OC.CCCCCCCCOC(=O)c1ccccc1O.CCCCCCCCc1c(C(=O)O)cc(C)c(N)c1C.
What is the InChIKey of 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate?
The InChIKey is YRECAMBAAUKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C17H27NO2.C15H22O3/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;1-4-5-6-7-8-9-10-14-13(3)16(18)12(2)11-15(14)17(19)20;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-10,12-13,15H,3-7,11,14H2,1-2H3;11H,4-10,18H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3.
What are the key properties of 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate?
4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate has a molecular weight of 818.15 g/mol, XLogP of 12.97, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 174417760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).