3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid

C35H62O5 — CID 175202961

IUPAC3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
SMILESCCCCC(CCCC)C(O)(C(=O)O)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-10-14(11-6-4-2)17(20,16(18)19)15-12-8-7-9-13-15/h2-17H2,1H3,(H,19,20);7-9,12-14,20H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyOZSVEZFDDXOWGC-UHFFFAOYSA-N
MW562.88 g/mol
LogP10.29
Rot. Bonds25

About 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid

3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid (PubChem CID 175202961) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid.

Molecular Properties

Compound Name3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
PubChem CID175202961
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Name3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
SMILESCCCCC(CCCC)C(O)(C(=O)O)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-10-14(11-6-4-2)17(20,16(18)19)15-12-8-7-9-13-15/h2-17H2,1H3,(H,19,20);7-9,12-14,20H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyOZSVEZFDDXOWGC-UHFFFAOYSA-N
XLogP10.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175449619
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CID 174815768
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CID 151517898
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CID 162199490
benzene;decanoic acid
CID 159351150
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
2-ethyl-2-phenyldecanedioic acid
CID 159619008
3-butyl-2,2-dioctyldecanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid?
The IUPAC name of 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid (CID 175202961) is 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid.
What is the SMILES notation for 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid?
The canonical SMILES for 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid is CCCCC(CCCC)C(O)(C(=O)O)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid?
The InChIKey is OZSVEZFDDXOWGC-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;1-3-5-10-14(11-6-4-2)17(20,16(18)19)15-12-8-7-9-13-15/h2-17H2,1H3,(H,19,20);7-9,12-14,20H,3-6,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid?
3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid has a molecular weight of 562.88 g/mol, XLogP of 10.29, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid is sourced from PubChem (CID 175202961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).