2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid

C19H30O4 — CID 6443611

IUPAC2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC(C(=O)O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C19H30O4/c1-14(2)8-7-9-15(3)12-13-19(17(20)21,18(22)23)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3,(H,20,21)(H,22,23)/b15-12+
InChIKeyRWZTZYGOHTYHLY-NTCAYCPXSA-N
MW322.45 g/mol
LogP4.81
Rot. Bonds8

About 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid

2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid (PubChem CID 6443611) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
PubChem CID6443611
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC(C(=O)O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C19H30O4/c1-14(2)8-7-9-15(3)12-13-19(17(20)21,18(22)23)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3,(H,20,21)(H,22,23)/b15-12+
InChIKeyRWZTZYGOHTYHLY-NTCAYCPXSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The IUPAC name of 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid (CID 6443611) is 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The canonical SMILES for 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid is CC(C)=CCC/C(C)=C/CC(C(=O)O)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The InChIKey is RWZTZYGOHTYHLY-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H30O4/c1-14(2)8-7-9-15(3)12-13-19(17(20)21,18(22)23)16-10-5-4-6-11-16/h8,12,16H,4-7,9-11,13H2,1-3H3,(H,20,21)(H,22,23)/b15-12+.
What are the key properties of 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid has a molecular weight of 322.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid is sourced from PubChem (CID 6443611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).