2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid

C18H26O5 — CID 138990029

IUPAC2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid
SMILESCC(C)=CC(=O)C/C(C)=C/CC1(CC(=O)O)CC(=O)CCC1O
InChIInChI=1S/C18H26O5/c1-12(2)8-15(20)9-13(3)6-7-18(11-17(22)23)10-14(19)4-5-16(18)21/h6,8,16,21H,4-5,7,9-11H2,1-3H3,(H,22,23)/b13-6+
InChIKeyJKEZDMONZRHNLR-AWNIVKPZSA-N
MW322.40 g/mol
LogP2.82
Rot. Bonds7

About 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid

2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid (PubChem CID 138990029) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid
PubChem CID138990029
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid
SMILESCC(C)=CC(=O)C/C(C)=C/CC1(CC(=O)O)CC(=O)CCC1O
InChIInChI=1S/C18H26O5/c1-12(2)8-15(20)9-13(3)6-7-18(11-17(22)23)10-14(19)4-5-16(18)21/h6,8,16,21H,4-5,7,9-11H2,1-3H3,(H,22,23)/b13-6+
InChIKeyJKEZDMONZRHNLR-AWNIVKPZSA-N
XLogP2.82
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid (CID 138990029) is 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid is CC(C)=CC(=O)C/C(C)=C/CC1(CC(=O)O)CC(=O)CCC1O.
What is the InChIKey of 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid?
The InChIKey is JKEZDMONZRHNLR-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(2)8-15(20)9-13(3)6-7-18(11-17(22)23)10-14(19)4-5-16(18)21/h6,8,16,21H,4-5,7,9-11H2,1-3H3,(H,22,23)/b13-6+.
What are the key properties of 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid?
2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid has a molecular weight of 322.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-hydroxy-5-oxocyclohexyl]acetic acid is sourced from PubChem (CID 138990029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).