2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid

C16H27NO3 — CID 120688808

IUPAC2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid
SMILESC=C(C)CC(C)C(=O)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C16H27NO3/c1-11(2)10-12(3)15(18)17-14-9-7-5-4-6-8-13(14)16(19)20/h12-14H,1,4-10H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyCVXYLTANZNLPEW-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.13
Rot. Bonds5

About 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid

2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid (PubChem CID 120688808) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid
PubChem CID120688808
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid
SMILESC=C(C)CC(C)C(=O)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C16H27NO3/c1-11(2)10-12(3)15(18)17-14-9-7-5-4-6-8-13(14)16(19)20/h12-14H,1,4-10H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyCVXYLTANZNLPEW-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-methylpentanoyl)amino]cycloheptane-1-carboxylic acid
CID 112547749
2-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 103869669
2-(2-cyclopropylpropanoylamino)cyclopentane-1-carboxylic acid
CID 83146564
2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64814781
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114469505
2-[2-(propylsulfonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 64814769
N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-2-methylbutanamide
CID 76978522
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 64812508
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 64815182
2-[2-(2,2-dimethylpropanoylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812498
2-(butan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79694697
2-(2-aminohexanoylamino)cyclohexane-1-carboxylic acid
CID 64817389

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid (CID 120688808) is 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid is C=C(C)CC(C)C(=O)NC1CCCCCCC1C(=O)O.
What is the InChIKey of 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid?
The InChIKey is CVXYLTANZNLPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)10-12(3)15(18)17-14-9-7-5-4-6-8-13(14)16(19)20/h12-14H,1,4-10H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid?
2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpent-4-enoylamino)cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).