(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid

C14H20O2 — CID 24975469

IUPAC(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid
SMILESCC(C)=C1CCCC/C1=C\C(C)=C\C(=O)O
InChIInChI=1S/C14H20O2/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)/b11-9+,12-8+
InChIKeySAQSLPPXEFBTJP-FYDMFQIUSA-N
MW220.31 g/mol
LogP3.85
Rot. Bonds2

About (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid

(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid (PubChem CID 24975469) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid
PubChem CID24975469
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid
SMILESCC(C)=C1CCCC/C1=C\C(C)=C\C(=O)O
InChIInChI=1S/C14H20O2/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)/b11-9+,12-8+
InChIKeySAQSLPPXEFBTJP-FYDMFQIUSA-N
XLogP3.85
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 ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid?
The IUPAC name of (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid (CID 24975469) is (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid.
What is the SMILES notation for (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid?
The canonical SMILES for (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid is CC(C)=C1CCCC/C1=C\C(C)=C\C(=O)O.
What is the InChIKey of (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid?
The InChIKey is SAQSLPPXEFBTJP-FYDMFQIUSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)/b11-9+,12-8+.
What are the key properties of (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid?
(E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-3-methyl-4-(2-propan-2-ylidenecyclohexylidene)but-2-enoic acid is sourced from PubChem (CID 24975469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).