5-(4H-phenalen-2-yl)pentanoic acid

C18H18O2 — CID 70010668

IUPAC5-(4H-phenalen-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1cc2c3c(cccc3c1)C=CC2
InChIInChI=1S/C18H18O2/c19-17(20)10-2-1-5-13-11-15-8-3-6-14-7-4-9-16(12-13)18(14)15/h3-4,6-8,11-12H,1-2,5,9-10H2,(H,19,20)
InChIKeyHTKFITWXDLJSDF-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.21
Rot. Bonds5

About 5-(4H-phenalen-2-yl)pentanoic acid

5-(4H-phenalen-2-yl)pentanoic acid (PubChem CID 70010668) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(4H-phenalen-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4H-phenalen-2-yl)pentanoic acid
PubChem CID70010668
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name5-(4H-phenalen-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1cc2c3c(cccc3c1)C=CC2
InChIInChI=1S/C18H18O2/c19-17(20)10-2-1-5-13-11-15-8-3-6-14-7-4-9-16(12-13)18(14)15/h3-4,6-8,11-12H,1-2,5,9-10H2,(H,19,20)
InChIKeyHTKFITWXDLJSDF-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pyren-2-ylbutanoic acid
CID 13113907
1H-phenalene;propanoic acid
CID 174844804
10-naphthalen-2-yldecanoic acid
CID 21478009
acetylene;benzene;1H-phenalene
CID 174693937
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene
CID 134539411
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
13-perylen-3-yltridecanoic acid
CID 71347967

Frequently Asked Questions

What is the IUPAC name of 5-(4H-phenalen-2-yl)pentanoic acid?
The IUPAC name of 5-(4H-phenalen-2-yl)pentanoic acid (CID 70010668) is 5-(4H-phenalen-2-yl)pentanoic acid.
What is the SMILES notation for 5-(4H-phenalen-2-yl)pentanoic acid?
The canonical SMILES for 5-(4H-phenalen-2-yl)pentanoic acid is O=C(O)CCCCc1cc2c3c(cccc3c1)C=CC2.
What is the InChIKey of 5-(4H-phenalen-2-yl)pentanoic acid?
The InChIKey is HTKFITWXDLJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c19-17(20)10-2-1-5-13-11-15-8-3-6-14-7-4-9-16(12-13)18(14)15/h3-4,6-8,11-12H,1-2,5,9-10H2,(H,19,20).
What are the key properties of 5-(4H-phenalen-2-yl)pentanoic acid?
5-(4H-phenalen-2-yl)pentanoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-phenalen-2-yl)pentanoic acid is sourced from PubChem (CID 70010668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).