2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H41NO5S — CID 91327569

IUPAC2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)C1CCCCC1C(=O)O)C(=O)O
InChIInChI=1S/C26H41NO5S/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-33-17-23(26(31)32)27-24(28)21-13-5-6-14-22(21)25(29)30/h9,11,15,21-23H,5-8,10,12-14,16-17H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t21?,22?,23-/m0/s1
InChIKeyQZVHKJUGGOTMDT-VNXZQDSDSA-N
MW479.68 g/mol
LogP5.60
Rot. Bonds14

About 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 91327569) has the molecular formula C26H41NO5S and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID91327569
Molecular FormulaC26H41NO5S
Molecular Weight479.68 g/mol
Exact Mass479.27
IUPAC Name2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)C1CCCCC1C(=O)O)C(=O)O
InChIInChI=1S/C26H41NO5S/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-33-17-23(26(31)32)27-24(28)21-13-5-6-14-22(21)25(29)30/h9,11,15,21-23H,5-8,10,12-14,16-17H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t21?,22?,23-/m0/s1
InChIKeyQZVHKJUGGOTMDT-VNXZQDSDSA-N
XLogP5.60
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 91327569) is 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)C1CCCCC1C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QZVHKJUGGOTMDT-VNXZQDSDSA-N. The full InChI is InChI=1S/C26H41NO5S/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-33-17-23(26(31)32)27-24(28)21-13-5-6-14-22(21)25(29)30/h9,11,15,21-23H,5-8,10,12-14,16-17H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t21?,22?,23-/m0/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 479.68 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91327569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).