2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid

C15H22O2 — CID 124567084

IUPAC2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2CC
InChIInChI=1S/C15H22O2/c1-3-13-12-5-10-4-11(6-12)8-15(13,7-10)9(2)14(16)17/h10-13H,2-8H2,1H3,(H,16,17)/t10-,11-,12?,13-,15?/m0/s1
InChIKeyBEAAIGKXABSFMG-NHTUMMBNSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds3

About 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid

2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid (PubChem CID 124567084) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
PubChem CID124567084
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2CC
InChIInChI=1S/C15H22O2/c1-3-13-12-5-10-4-11(6-12)8-15(13,7-10)9(2)14(16)17/h10-13H,2-8H2,1H3,(H,16,17)/t10-,11-,12?,13-,15?/m0/s1
InChIKeyBEAAIGKXABSFMG-NHTUMMBNSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.48
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-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
CID 134283618
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(2-ethyl-1-adamantyl) 3-bromopropanoate
CID 91216266
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-methyladamantane-1-carboxamide
CID 18421545
diethyl adamantane-1,2-dicarboxylate
CID 68742806
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid (CID 124567084) is 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid is C=C(C(=O)O)C12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2CC.
What is the InChIKey of 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid?
The InChIKey is BEAAIGKXABSFMG-NHTUMMBNSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-13-12-5-10-4-11(6-12)8-15(13,7-10)9(2)14(16)17/h10-13H,2-8H2,1H3,(H,16,17)/t10-,11-,12?,13-,15?/m0/s1.
What are the key properties of 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid?
2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid is sourced from PubChem (CID 124567084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).