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

C19H26O3 — CID 135195905

IUPAC(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid
SMILESC=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)C[C@]1(C)C(=O)O
InChIInChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-15(4)11-16(20)12-19(17,5)18(21)22/h6-10,16,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+/t16?,19-/m0/s1
InChIKeyRBMDHMLHFYNHEV-HWJQVGOTSA-N
MW302.41 g/mol
LogP4.18
Rot. Bonds5

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

(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid (PubChem CID 135195905) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid
PubChem CID135195905
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid
SMILESC=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)C[C@]1(C)C(=O)O
InChIInChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-15(4)11-16(20)12-19(17,5)18(21)22/h6-10,16,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+/t16?,19-/m0/s1
InChIKeyRBMDHMLHFYNHEV-HWJQVGOTSA-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 (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid (CID 135195905) is (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid is C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)C[C@]1(C)C(=O)O.
What is the InChIKey of (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is RBMDHMLHFYNHEV-HWJQVGOTSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-17-15(4)11-16(20)12-19(17,5)18(21)22/h6-10,16,20H,1,11-12H2,2-5H3,(H,21,22)/b7-6+,10-9+,14-8+/t16?,19-/m0/s1.
What are the key properties of (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid?
(1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-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 (1S)-2-[(1E,3E,5E)-3,7-dimethylocta-1,3,5,7-tetraenyl]-5-hydroxy-1,3-dimethylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 135195905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).