4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid

C13H21NO3 — CID 142238938

IUPAC4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C(=C\C=C/O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-10(3-2-8-15)9-14-12-6-4-11(5-7-12)13(16)17/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,16,17)/b8-2-,10-3+
InChIKeySSDWDPLUBXRXKD-AVBCCAMWSA-N
MW239.31 g/mol
LogP2.24
Rot. Bonds5

About 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid

4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 142238938) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid
PubChem CID142238938
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid
SMILESC/C(=C\C=C/O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-10(3-2-8-15)9-14-12-6-4-11(5-7-12)13(16)17/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,16,17)/b8-2-,10-3+
InChIKeySSDWDPLUBXRXKD-AVBCCAMWSA-N
XLogP2.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid
CID 142238924
4-[[(2E,4Z)-5-methoxypenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid
CID 142238925
Ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
CID 143285919
4-[[(2E)-penta-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
CID 169607685
4-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
CID 54921590
4-[[(E)-but-2-enyl]amino]cyclohexane-1-carboxylic acid
CID 60808094
4-(3-Methylbut-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60809020
4-(Prop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60809402
4-(2-Methylprop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60810362
4-(3-Methylbut-2-enylamino)cyclohexane-1-carboxylic acid
CID 60810363
4-(But-3-en-2-ylamino)cyclohexane-1-carboxylic acid
CID 62383799
4-(But-3-enylamino)cyclohexane-1-carboxylic acid
CID 64313146

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid (CID 142238938) is 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid is C/C(=C\C=C/O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SSDWDPLUBXRXKD-AVBCCAMWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(3-2-8-15)9-14-12-6-4-11(5-7-12)13(16)17/h2-3,8,11-12,14-15H,4-7,9H2,1H3,(H,16,17)/b8-2-,10-3+.
What are the key properties of 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid?
4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142238938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).