butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid

C35H62O5 — CID 175494515

IUPACbutyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCOC(=O)C(C)(CCCC)c1ccccc1O
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-12-17(3,16(19)20-13-7-5-2)14-10-8-9-11-15(14)18/h2-17H2,1H3,(H,19,20);8-11,18H,4-7,12-13H2,1-3H3
InChIKeyOBOYOAWJOJOVJP-UHFFFAOYSA-N
MW562.88 g/mol
LogP10.52
Rot. Bonds24

About butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid

butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid (PubChem CID 175494515) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid.

Molecular Properties

Compound Namebutyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid
PubChem CID175494515
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Namebutyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCOC(=O)C(C)(CCCC)c1ccccc1O
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-12-17(3,16(19)20-13-7-5-2)14-10-8-9-11-15(14)18/h2-17H2,1H3,(H,19,20);8-11,18H,4-7,12-13H2,1-3H3
InChIKeyOBOYOAWJOJOVJP-UHFFFAOYSA-N
XLogP10.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;octadecanoic acid;phenol
CID 173411979
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
butyl 2-benzyl-2-butylhexanoate
CID 57035745
2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
CID 173311958
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
heptanoic acid;methane;phenylmethanamine
CID 158877001
2-butyl-2-(2-hydroxyphenyl)heptanoic acid
CID 87233562
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
dihexyl nonanedioate;5,5-dihexylnonanedioic acid
CID 175853523

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid?
The IUPAC name of butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid (CID 175494515) is butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid.
What is the SMILES notation for butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid?
The canonical SMILES for butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCOC(=O)C(C)(CCCC)c1ccccc1O.
What is the InChIKey of butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid?
The InChIKey is OBOYOAWJOJOVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-12-17(3,16(19)20-13-7-5-2)14-10-8-9-11-15(14)18/h2-17H2,1H3,(H,19,20);8-11,18H,4-7,12-13H2,1-3H3.
What are the key properties of butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid?
butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid has a molecular weight of 562.88 g/mol, XLogP of 10.52, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid is sourced from PubChem (CID 175494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).