pyrene;tetradecanoic acid

C30H38O2 — CID 161467828

IUPACpyrene;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C14H28O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h1-10H;2-13H2,1H3,(H,15,16)
InChIKeyWCRGHCBBCNJTIO-UHFFFAOYSA-N
MW430.63 g/mol
LogP9.36
Rot. Bonds12

About pyrene;tetradecanoic acid

pyrene;tetradecanoic acid (PubChem CID 161467828) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is pyrene;tetradecanoic acid.

Molecular Properties

Compound Namepyrene;tetradecanoic acid
PubChem CID161467828
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Namepyrene;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C14H28O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h1-10H;2-13H2,1H3,(H,15,16)
InChIKeyWCRGHCBBCNJTIO-UHFFFAOYSA-N
XLogP9.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 59.36
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

decanoic acid;pyrene
CID 87535233
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 pyrene;tetradecanoic acid?
The IUPAC name of pyrene;tetradecanoic acid (CID 161467828) is pyrene;tetradecanoic acid.
What is the SMILES notation for pyrene;tetradecanoic acid?
The canonical SMILES for pyrene;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of pyrene;tetradecanoic acid?
The InChIKey is WCRGHCBBCNJTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C14H28O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h1-10H;2-13H2,1H3,(H,15,16).
What are the key properties of pyrene;tetradecanoic acid?
pyrene;tetradecanoic acid has a molecular weight of 430.63 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;tetradecanoic acid is sourced from PubChem (CID 161467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).