2-(2-methyl-1-adamantyl)prop-2-enoic acid

C14H20O2 — CID 67205612

IUPAC2-(2-methyl-1-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C14H20O2/c1-8-12-4-10-3-11(5-12)7-14(8,6-10)9(2)13(15)16/h8,10-12H,2-7H2,1H3,(H,15,16)
InChIKeyVKXMQFNSGWSKRZ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.09
Rot. Bonds2

About 2-(2-methyl-1-adamantyl)prop-2-enoic acid

2-(2-methyl-1-adamantyl)prop-2-enoic acid (PubChem CID 67205612) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(2-methyl-1-adamantyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-methyl-1-adamantyl)prop-2-enoic acid
PubChem CID67205612
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(2-methyl-1-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C14H20O2/c1-8-12-4-10-3-11(5-12)7-14(8,6-10)9(2)13(15)16/h8,10-12H,2-7H2,1H3,(H,15,16)
InChIKeyVKXMQFNSGWSKRZ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
CID 124567084
2-methyladamantane-1-carboxamide
CID 18421545
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
CID 67249997
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
CID 134283618
but-2-enoic acid;1,2-dimethyladamantane
CID 162013696
2-(2-methyl-1-adamantyl)acetamide
CID 166176592
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937
1-carbamoyladamantane-2-carboxylic acid
CID 90958779

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-adamantyl)prop-2-enoic acid?
The IUPAC name of 2-(2-methyl-1-adamantyl)prop-2-enoic acid (CID 67205612) is 2-(2-methyl-1-adamantyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-methyl-1-adamantyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-methyl-1-adamantyl)prop-2-enoic acid is C=C(C(=O)O)C12CC3CC(CC(C3)C1C)C2.
What is the InChIKey of 2-(2-methyl-1-adamantyl)prop-2-enoic acid?
The InChIKey is VKXMQFNSGWSKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-12-4-10-3-11(5-12)7-14(8,6-10)9(2)13(15)16/h8,10-12H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-1-adamantyl)prop-2-enoic acid?
2-(2-methyl-1-adamantyl)prop-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-adamantyl)prop-2-enoic acid is sourced from PubChem (CID 67205612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).