decanoic acid;pyrene

C26H30O2 — CID 87535233

IUPACdecanoic acid;pyrene
SMILESCCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H20O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h1-10H;2-9H2,1H3,(H,11,12)
InChIKeyKXYYHPZDIDRVGF-UHFFFAOYSA-N
MW374.52 g/mol
LogP7.80
Rot. Bonds8

About decanoic acid;pyrene

decanoic acid;pyrene (PubChem CID 87535233) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is decanoic acid;pyrene.

Molecular Properties

Compound Namedecanoic acid;pyrene
PubChem CID87535233
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Namedecanoic acid;pyrene
SMILESCCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C10H20O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h1-10H;2-9H2,1H3,(H,11,12)
InChIKeyKXYYHPZDIDRVGF-UHFFFAOYSA-N
XLogP7.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pyrene;tetradecanoic acid
CID 161467828
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octanoic acid;rhodium(3+)
CID 57349770
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916

Frequently Asked Questions

What is the IUPAC name of decanoic acid;pyrene?
The IUPAC name of decanoic acid;pyrene (CID 87535233) is decanoic acid;pyrene.
What is the SMILES notation for decanoic acid;pyrene?
The canonical SMILES for decanoic acid;pyrene is CCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of decanoic acid;pyrene?
The InChIKey is KXYYHPZDIDRVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C10H20O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10(11)12/h1-10H;2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;pyrene?
decanoic acid;pyrene has a molecular weight of 374.52 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;pyrene is sourced from PubChem (CID 87535233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).