benzoic acid;16-methylheptadecanoic acid

C25H42O4 — CID 70376477

IUPACbenzoic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C18H36O2.C7H6O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;8-7(9)6-4-2-1-3-5-6/h17H,3-16H2,1-2H3,(H,19,20);1-5H,(H,8,9)
InChIKeyZPNZVFLUFBRUJR-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.57
Rot. Bonds16

About benzoic acid;16-methylheptadecanoic acid

benzoic acid;16-methylheptadecanoic acid (PubChem CID 70376477) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is benzoic acid;16-methylheptadecanoic acid.

Molecular Properties

Compound Namebenzoic acid;16-methylheptadecanoic acid
PubChem CID70376477
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namebenzoic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C18H36O2.C7H6O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;8-7(9)6-4-2-1-3-5-6/h17H,3-16H2,1-2H3,(H,19,20);1-5H,(H,8,9)
InChIKeyZPNZVFLUFBRUJR-UHFFFAOYSA-N
XLogP7.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
18-methyl-1-phenylnonadecan-1-one
CID 141198244
16-methylheptadecanoic acid
CID 87200881
6-methyl-1-phenylheptan-1-one
CID 64505975
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
λ2-plumbane;6-methylheptanoic acid
CID 175289081

Frequently Asked Questions

What is the IUPAC name of benzoic acid;16-methylheptadecanoic acid?
The IUPAC name of benzoic acid;16-methylheptadecanoic acid (CID 70376477) is benzoic acid;16-methylheptadecanoic acid.
What is the SMILES notation for benzoic acid;16-methylheptadecanoic acid?
The canonical SMILES for benzoic acid;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;16-methylheptadecanoic acid?
The InChIKey is ZPNZVFLUFBRUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C7H6O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;8-7(9)6-4-2-1-3-5-6/h17H,3-16H2,1-2H3,(H,19,20);1-5H,(H,8,9).
What are the key properties of benzoic acid;16-methylheptadecanoic acid?
benzoic acid;16-methylheptadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;16-methylheptadecanoic acid is sourced from PubChem (CID 70376477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).