5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid

C16H30N2O3 — CID 106191403

IUPAC5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid
SMILESCC(C)=CCNC(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)8-10-17-15(21)18-11-9-13(16(3,4)5)6-7-14(19)20/h8,13H,6-7,9-11H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyQIQQOGJUHVJKHI-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.17
Rot. Bonds8

About 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid

5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid (PubChem CID 106191403) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid
PubChem CID106191403
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid
SMILESCC(C)=CCNC(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)8-10-17-15(21)18-11-9-13(16(3,4)5)6-7-14(19)20/h8,13H,6-7,9-11H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyQIQQOGJUHVJKHI-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 65227852
4-[2-[[(2R)-2-aminopentanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 107569825
4-[2-[(2-amino-2-methylbutanoyl)amino]ethyl]-5,5-dimethylhexanoic acid
CID 79811017
5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid
CID 107938043
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
CID 103510572
4-tert-butylundecanoic acid
CID 175010843
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
CID 122011161
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
CID 102907233
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
CID 106191134

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid?
The IUPAC name of 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid (CID 106191403) is 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid is CC(C)=CCNC(=O)NCCC(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid?
The InChIKey is QIQQOGJUHVJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)8-10-17-15(21)18-11-9-13(16(3,4)5)6-7-14(19)20/h8,13H,6-7,9-11H2,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid?
5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid is sourced from PubChem (CID 106191403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).