8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid

C18H30O4 — CID 171116385

IUPAC8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid
SMILESCCCCC1=C(CCCCCCCC(=O)O)[C@@H](O)CCC1=O
InChIInChI=1S/C18H30O4/c1-2-3-9-14-15(17(20)13-12-16(14)19)10-7-5-4-6-8-11-18(21)22/h17,20H,2-13H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyOLFUTRYLBQEHBU-KRWDZBQOSA-N
MW310.43 g/mol
LogP4.01
Rot. Bonds11

About 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid

8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid (PubChem CID 171116385) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid
PubChem CID171116385
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid
SMILESCCCCC1=C(CCCCCCCC(=O)O)[C@@H](O)CCC1=O
InChIInChI=1S/C18H30O4/c1-2-3-9-14-15(17(20)13-12-16(14)19)10-7-5-4-6-8-11-18(21)22/h17,20H,2-13H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyOLFUTRYLBQEHBU-KRWDZBQOSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(2-butylcyclopropen-1-yl)decanoic acid
CID 70182082
8-(2-bromo-3-octylcyclopropen-1-yl)octanoic acid
CID 71322541
cyclobutanone;undecanoic acid
CID 53445946
7-(2-octylcyclopropen-1-yl)heptanoic acid
CID 10416
8-(2-heptylcyclopropen-1-yl)octanoic acid
CID 68593336
heptanoic acid;4-hydroxycyclopentane-1,3-dione
CID 19367742
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid?
The IUPAC name of 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid (CID 171116385) is 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid.
What is the SMILES notation for 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid?
The canonical SMILES for 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid is CCCCC1=C(CCCCCCCC(=O)O)[C@@H](O)CCC1=O.
What is the InChIKey of 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid?
The InChIKey is OLFUTRYLBQEHBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-9-14-15(17(20)13-12-16(14)19)10-7-5-4-6-8-11-18(21)22/h17,20H,2-13H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid?
8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6S)-2-butyl-6-hydroxy-3-oxocyclohexen-1-yl]octanoic acid is sourced from PubChem (CID 171116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).