4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate

C33H48O6 — CID 70120695

IUPAC4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate
SMILESCCCCC(CC)CC(=Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C18H26O3.C15H22O3/c1-4-6-7-14(5-2)12-16(18(19)20)13-15-8-10-17(21-3)11-9-15;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-11,13-14H,4-7,12H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyJJPUYLFLMGUGRZ-UHFFFAOYSA-N
MW540.74 g/mol
LogP8.68
Rot. Bonds17

About 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate

4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate (PubChem CID 70120695) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate.

Molecular Properties

Compound Name4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate
PubChem CID70120695
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate
SMILESCCCCC(CC)CC(=Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCOC(=O)c1ccccc1O
InChIInChI=1S/C18H26O3.C15H22O3/c1-4-6-7-14(5-2)12-16(18(19)20)13-15-8-10-17(21-3)11-9-15;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-11,13-14H,4-7,12H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3
InChIKeyJJPUYLFLMGUGRZ-UHFFFAOYSA-N
XLogP8.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
CID 66716155
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate?
The IUPAC name of 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate (CID 70120695) is 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate.
What is the SMILES notation for 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate?
The canonical SMILES for 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate is CCCCC(CC)CC(=Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCOC(=O)c1ccccc1O.
What is the InChIKey of 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate?
The InChIKey is JJPUYLFLMGUGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C15H22O3/c1-4-6-7-14(5-2)12-16(18(19)20)13-15-8-10-17(21-3)11-9-15;1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h8-11,13-14H,4-7,12H2,1-3H3,(H,19,20);7-8,10-11,16H,2-6,9,12H2,1H3.
What are the key properties of 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate?
4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate has a molecular weight of 540.74 g/mol, XLogP of 8.68, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate is sourced from PubChem (CID 70120695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).