3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid

C15H27NO3 — CID 139662488

IUPAC3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C15H27NO3/c1-11(2)6-8-16(9-7-12(3)4)15(19)13(5)10-14(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyOYXVWEMEJWGILA-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.94
Rot. Bonds9

About 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid

3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid (PubChem CID 139662488) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid
PubChem CID139662488
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C15H27NO3/c1-11(2)6-8-16(9-7-12(3)4)15(19)13(5)10-14(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyOYXVWEMEJWGILA-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid (CID 139662488) is 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)N(CCC(C)C)CCC(C)C.
What is the InChIKey of 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid?
The InChIKey is OYXVWEMEJWGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(2)6-8-16(9-7-12(3)4)15(19)13(5)10-14(17)18/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid?
3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-methylbutyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 139662488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).