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

C14H17NO2 — CID 87311848

IUPAC(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H17NO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6H2,(H,16,17)/b12-7+
InChIKeySVRHPOSSJWUSRS-KPKJPENVSA-N
MW231.29 g/mol
LogP2.74
Rot. Bonds2

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

(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid (PubChem CID 87311848) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid
PubChem CID87311848
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H17NO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6H2,(H,16,17)/b12-7+
InChIKeySVRHPOSSJWUSRS-KPKJPENVSA-N
XLogP2.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid (CID 87311848) is (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid is N#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid?
The InChIKey is SVRHPOSSJWUSRS-KPKJPENVSA-N. The full InChI is InChI=1S/C14H17NO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6H2,(H,16,17)/b12-7+.
What are the key properties of (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid?
(E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 87311848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).