but-2-enoic acid;2,2-di(propan-2-yl)hexanamide

C16H31NO3 — CID 174913395

IUPACbut-2-enoic acid;2,2-di(propan-2-yl)hexanamide
SMILESCC=CC(=O)O.CCCCC(C(N)=O)(C(C)C)C(C)C
InChIInChI=1S/C12H25NO.C4H6O2/c1-6-7-8-12(9(2)3,10(4)5)11(13)14;1-2-3-4(5)6/h9-10H,6-8H2,1-5H3,(H2,13,14);2-3H,1H3,(H,5,6)
InChIKeyVXKUKOVZXFOFSY-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.61
Rot. Bonds7

About but-2-enoic acid;2,2-di(propan-2-yl)hexanamide

but-2-enoic acid;2,2-di(propan-2-yl)hexanamide (PubChem CID 174913395) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is but-2-enoic acid;2,2-di(propan-2-yl)hexanamide.

Molecular Properties

Compound Namebut-2-enoic acid;2,2-di(propan-2-yl)hexanamide
PubChem CID174913395
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Namebut-2-enoic acid;2,2-di(propan-2-yl)hexanamide
SMILESCC=CC(=O)O.CCCCC(C(N)=O)(C(C)C)C(C)C
InChIInChI=1S/C12H25NO.C4H6O2/c1-6-7-8-12(9(2)3,10(4)5)11(13)14;1-2-3-4(5)6/h9-10H,6-8H2,1-5H3,(H2,13,14);2-3H,1H3,(H,5,6)
InChIKeyVXKUKOVZXFOFSY-UHFFFAOYSA-N
XLogP3.61
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enoic acid;tetracosane
CID 159276528
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CID 637090
but-2-enoic acid;(Z)-hexadec-5-ene
CID 175450029
2-fluoro-2-propan-2-ylhexanamide
CID 54054711
(Z)-but-2-ene;(Z)-but-2-enoic acid
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(Z)-but-2-enoic acid;yttrium
CID 58782397
but-2-enoic acid;pentan-3-one
CID 173308572
2-butyl-2-(5-carbamoylnonan-5-ylamino)hexanamide
CID 173317820
but-2-enoic acid;pentan-2-one
CID 175320789
but-2-enedioic acid;undecane
CID 157202832
but-2-enoic acid;phosphane;hydrate
CID 161337391

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;2,2-di(propan-2-yl)hexanamide?
The IUPAC name of but-2-enoic acid;2,2-di(propan-2-yl)hexanamide (CID 174913395) is but-2-enoic acid;2,2-di(propan-2-yl)hexanamide.
What is the SMILES notation for but-2-enoic acid;2,2-di(propan-2-yl)hexanamide?
The canonical SMILES for but-2-enoic acid;2,2-di(propan-2-yl)hexanamide is CC=CC(=O)O.CCCCC(C(N)=O)(C(C)C)C(C)C.
What is the InChIKey of but-2-enoic acid;2,2-di(propan-2-yl)hexanamide?
The InChIKey is VXKUKOVZXFOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C4H6O2/c1-6-7-8-12(9(2)3,10(4)5)11(13)14;1-2-3-4(5)6/h9-10H,6-8H2,1-5H3,(H2,13,14);2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;2,2-di(propan-2-yl)hexanamide?
but-2-enoic acid;2,2-di(propan-2-yl)hexanamide has a molecular weight of 285.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;2,2-di(propan-2-yl)hexanamide is sourced from PubChem (CID 174913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).