4-(cyclooctatetraenyl)butanoic acid

C12H14O2 — CID 121008169

IUPAC4-(cyclooctatetraenyl)butanoic acid
SMILESO=C(O)CCCC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C12H14O2/c13-12(14)10-6-9-11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10H2,(H,13,14)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,11-7+,11-8+
InChIKeyLDADICXDBBDUEC-KCPCKZTJSA-N
MW190.24 g/mol
LogP2.85
Rot. Bonds4

About 4-(cyclooctatetraenyl)butanoic acid

4-(cyclooctatetraenyl)butanoic acid (PubChem CID 121008169) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-(cyclooctatetraenyl)butanoic acid.

Molecular Properties

Compound Name4-(cyclooctatetraenyl)butanoic acid
PubChem CID121008169
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-(cyclooctatetraenyl)butanoic acid
SMILESO=C(O)CCCC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C12H14O2/c13-12(14)10-6-9-11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10H2,(H,13,14)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,11-7+,11-8+
InChIKeyLDADICXDBBDUEC-KCPCKZTJSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
CID 144999211
4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
CID 123503641
4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid
CID 143136176
4-(1H-diazepin-7-yl)butanoic acid
CID 67583209
decanedioic acid;phthalic acid
CID 67564124
but-3-ynylcyclooctatetraene
CID 91525472
CID 10923660
CID 10923660
erbium;pentanedioic acid
CID 87931794
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
azane;bis(pentanedioic acid)
CID 138524332
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctatetraenyl)butanoic acid?
The IUPAC name of 4-(cyclooctatetraenyl)butanoic acid (CID 121008169) is 4-(cyclooctatetraenyl)butanoic acid.
What is the SMILES notation for 4-(cyclooctatetraenyl)butanoic acid?
The canonical SMILES for 4-(cyclooctatetraenyl)butanoic acid is O=C(O)CCCC1=C/C=C\C=C/C=C\1.
What is the InChIKey of 4-(cyclooctatetraenyl)butanoic acid?
The InChIKey is LDADICXDBBDUEC-KCPCKZTJSA-N. The full InChI is InChI=1S/C12H14O2/c13-12(14)10-6-9-11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10H2,(H,13,14)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,11-7+,11-8+.
What are the key properties of 4-(cyclooctatetraenyl)butanoic acid?
4-(cyclooctatetraenyl)butanoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctatetraenyl)butanoic acid is sourced from PubChem (CID 121008169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).