(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid

C14H20O2 — CID 18469736

IUPAC(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H20O2/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3,(H,15,16)/b9-5+
InChIKeyZASNZEIYVSFMMG-WEVVVXLNSA-N
MW220.31 g/mol
LogP3.23
Rot. Bonds2

About (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid

(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid (PubChem CID 18469736) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid
PubChem CID18469736
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H20O2/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3,(H,15,16)/b9-5+
InChIKeyZASNZEIYVSFMMG-WEVVVXLNSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.23
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

Adamantan-2-ylideneacetic acid
CID 2842562
(2E)-3-(adamantan-1-yl)but-2-enoic acid
CID 5713332
(2E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidenebicyclo[3.1.1]heptan-6-yl]pent-2-enoic acid
CID 11958248
(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid
CID 162956498
Propanoic acid, 2-(tricyclo[3.3.1.13,7]dec-2-ylidene)-
CID 609874
3-(1-Adamantyl)but-2-enoic acid
CID 2802824
3-(1-Adamantyl)-2-(fluoromethyl)prop-2-enoic acid
CID 66725708
3-(2-Ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid
CID 67320771
3-(2-Ethyl-2-adamantyl)-2-fluoroprop-2-enoic acid
CID 67320772
2-Fluoro-3-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67321923
2-Fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
CID 67321925
3-(1-Adamantyl)-2-(trifluoromethyl)but-2-enoic acid
CID 69572158

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid (CID 18469736) is (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid is C/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid?
The InChIKey is ZASNZEIYVSFMMG-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3,(H,15,16)/b9-5+.
What are the key properties of (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid?
(E)-3-(1-adamantyl)-2-methylprop-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 18469736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).