ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate

C14H25NO3 — CID 116538291

IUPACethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate
SMILESC=CCC(C)NC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-7-9-10(3)15-12(16)11(14(4,5)6)13(17)18-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,15,16)
InChIKeyNZHJWZQIQOAHNB-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate (PubChem CID 116538291) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate
PubChem CID116538291
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate
SMILESC=CCC(C)NC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-7-9-10(3)15-12(16)11(14(4,5)6)13(17)18-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,15,16)
InChIKeyNZHJWZQIQOAHNB-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
CID 116537897
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
2-amino-N-pent-4-en-2-ylpentanamide
CID 115734589
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
pent-4-en-2-ylcarbamic acid
CID 146626901
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl 2-(pent-4-en-2-ylamino)pentanoate
CID 115663777
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
CID 116537949
2-bromo-2-methyl-N-pent-4-en-2-ylpropanamide
CID 114329139
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate (CID 116538291) is ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate is C=CCC(C)NC(=O)C(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate?
The InChIKey is NZHJWZQIQOAHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-7-9-10(3)15-12(16)11(14(4,5)6)13(17)18-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate has a molecular weight of 255.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate is sourced from PubChem (CID 116538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).