but-2-enoic acid;1,2-dimethyladamantane

C16H26O2 — CID 162013696

IUPACbut-2-enoic acid;1,2-dimethyladamantane
SMILESCC1C2CC3CC(C2)CC1(C)C3.CC=CC(=O)O
InChIInChI=1S/C12H20.C4H6O2/c1-8-11-4-9-3-10(5-11)7-12(8,2)6-9;1-2-3-4(5)6/h8-11H,3-7H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyYTUXXFOGAIHTPF-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.12
Rot. Bonds1

About but-2-enoic acid;1,2-dimethyladamantane

but-2-enoic acid;1,2-dimethyladamantane (PubChem CID 162013696) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is but-2-enoic acid;1,2-dimethyladamantane.

Molecular Properties

Compound Namebut-2-enoic acid;1,2-dimethyladamantane
PubChem CID162013696
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namebut-2-enoic acid;1,2-dimethyladamantane
SMILESCC1C2CC3CC(C2)CC1(C)C3.CC=CC(=O)O
InChIInChI=1S/C12H20.C4H6O2/c1-8-11-4-9-3-10(5-11)7-12(8,2)6-9;1-2-3-4(5)6/h8-11H,3-7H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyYTUXXFOGAIHTPF-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-2-enoic acid;phosphane;hydrate
CID 161337391
(E)-but-2-enoic acid
CID 637090
2-methyladamantane-1-carboxamide
CID 18421545
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
barium(2+);but-2-enoic acid;hydride
CID 173455030
adamantane;(E)-but-2-enedioic acid
CID 67357767
1-methyladamantan-2-ol
CID 12697517
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
N-(1-adamantyl)but-2-enamide
CID 78906637
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;1,2-dimethyladamantane?
The IUPAC name of but-2-enoic acid;1,2-dimethyladamantane (CID 162013696) is but-2-enoic acid;1,2-dimethyladamantane.
What is the SMILES notation for but-2-enoic acid;1,2-dimethyladamantane?
The canonical SMILES for but-2-enoic acid;1,2-dimethyladamantane is CC1C2CC3CC(C2)CC1(C)C3.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;1,2-dimethyladamantane?
The InChIKey is YTUXXFOGAIHTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20.C4H6O2/c1-8-11-4-9-3-10(5-11)7-12(8,2)6-9;1-2-3-4(5)6/h8-11H,3-7H2,1-2H3;2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;1,2-dimethyladamantane?
but-2-enoic acid;1,2-dimethyladamantane has a molecular weight of 250.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;1,2-dimethyladamantane is sourced from PubChem (CID 162013696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).