(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid

C12H17NO2 — CID 118334554

IUPAC(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid
SMILESCC1C/C(=C(\C#N)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-8-4-9(6-12(2,3)5-8)10(7-13)11(14)15/h8H,4-6H2,1-3H3,(H,14,15)/b10-9-
InChIKeyGCZGSEBMEJVPKM-KTKRTIGZSA-N
MW207.27 g/mol
LogP2.74
Rot. Bonds1

About (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid

(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid (PubChem CID 118334554) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid
PubChem CID118334554
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid
SMILESCC1C/C(=C(\C#N)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-8-4-9(6-12(2,3)5-8)10(7-13)11(14)15/h8H,4-6H2,1-3H3,(H,14,15)/b10-9-
InChIKeyGCZGSEBMEJVPKM-KTKRTIGZSA-N
XLogP2.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
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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Related Compounds

2-[(3,3,5-trimethylcyclohexylidene)amino]oxyacetic acid
CID 77013354
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 142996872
1,2,4,4,6-pentamethylcycloheptene
CID 91222128
[[(5S)-3,3,5-trimethylcyclohexylidene]amino]urea
CID 6934624
[(E)-(3,3,5-trimethylcyclohexylidene)amino]urea
CID 6181691
2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
CID 142927950
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
CID 40579133
ethane;ethene;1,1,3-trimethyl-5-methylidenecyclohexane
CID 142048618
N-[[(5R)-3,3,5-trimethylcyclohexylidene]amino]cyclopropanecarboxamide
CID 129434317
2-cyano-2-(6-oxaspiro[4.6]undecan-10-ylidene)acetic acid
CID 174937428
N-(benzhydrylideneamino)-3,3,5-trimethylcyclohexan-1-imine
CID 4637201

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid?
The IUPAC name of (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid (CID 118334554) is (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid.
What is the SMILES notation for (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid?
The canonical SMILES for (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid is CC1C/C(=C(\C#N)C(=O)O)CC(C)(C)C1.
What is the InChIKey of (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid?
The InChIKey is GCZGSEBMEJVPKM-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-9(6-12(2,3)5-8)10(7-13)11(14)15/h8H,4-6H2,1-3H3,(H,14,15)/b10-9-.
What are the key properties of (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid?
(2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid has a molecular weight of 207.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-(3,3,5-trimethylcyclohexylidene)acetic acid is sourced from PubChem (CID 118334554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).