2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid

C19H26O3 — CID 135195906

IUPAC2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid
SMILESC=C(C)/C=C/C=C(C)/C=C/C1=C(C(=O)O)CC(O)CC1(C)C
InChIInChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-16(18(21)22)11-15(20)12-19(17,4)5/h6-10,15,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+
InChIKeyPWWGPFLDSTWKNR-YBKJGJTHSA-N
MW302.41 g/mol
LogP4.18
Rot. Bonds5

About 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid

2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid (PubChem CID 135195906) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid
PubChem CID135195906
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid
SMILESC=C(C)/C=C/C=C(C)/C=C/C1=C(C(=O)O)CC(O)CC1(C)C
InChIInChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-16(18(21)22)11-15(20)12-19(17,4)5/h6-10,15,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+
InChIKeyPWWGPFLDSTWKNR-YBKJGJTHSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid (CID 135195906) is 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid is C=C(C)/C=C/C=C(C)/C=C/C1=C(C(=O)O)CC(O)CC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is PWWGPFLDSTWKNR-YBKJGJTHSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-16(18(21)22)11-15(20)12-19(17,4)5/h6-10,15,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+.
What are the key properties of 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid?
2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-3,3-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 135195906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).