7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid

C19H32O4 — CID 19088061

IUPAC7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid
SMILESCOC1=C(C)CC(OC)(C(C)CCCCCC(=O)O)C(C)=C1C
InChIInChI=1S/C19H32O4/c1-13-12-19(23-6,16(4)15(3)18(13)22-5)14(2)10-8-7-9-11-17(20)21/h14H,7-12H2,1-6H3,(H,20,21)
InChIKeyATZWTSFORUVJCM-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.70
Rot. Bonds9

About 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid

7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid (PubChem CID 19088061) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid.

Molecular Properties

Compound Name7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid
PubChem CID19088061
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid
SMILESCOC1=C(C)CC(OC)(C(C)CCCCCC(=O)O)C(C)=C1C
InChIInChI=1S/C19H32O4/c1-13-12-19(23-6,16(4)15(3)18(13)22-5)14(2)10-8-7-9-11-17(20)21/h14H,7-12H2,1-6H3,(H,20,21)
InChIKeyATZWTSFORUVJCM-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid?
The IUPAC name of 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid (CID 19088061) is 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid.
What is the SMILES notation for 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid?
The canonical SMILES for 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid is COC1=C(C)CC(OC)(C(C)CCCCCC(=O)O)C(C)=C1C.
What is the InChIKey of 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid?
The InChIKey is ATZWTSFORUVJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-13-12-19(23-6,16(4)15(3)18(13)22-5)14(2)10-8-7-9-11-17(20)21/h14H,7-12H2,1-6H3,(H,20,21).
What are the key properties of 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid?
7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dimethoxy-2,3,5-trimethylcyclohexa-2,4-dien-1-yl)octanoic acid is sourced from PubChem (CID 19088061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).