3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid

C14H24O2 — CID 57176680

IUPAC3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10(13(15)16)12(14(2,3)4)11-8-6-5-7-9-11/h11H,5-9H2,1-4H3,(H,15,16)
InChIKeyKJEDOUOAVZNMTR-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.01
Rot. Bonds2

About 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid

3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid (PubChem CID 57176680) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid
PubChem CID57176680
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-10(13(15)16)12(14(2,3)4)11-8-6-5-7-9-11/h11H,5-9H2,1-4H3,(H,15,16)
InChIKeyKJEDOUOAVZNMTR-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.01
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 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid?
The IUPAC name of 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid (CID 57176680) is 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid is CC(C(=O)O)=C(C1CCCCC1)C(C)(C)C.
What is the InChIKey of 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid?
The InChIKey is KJEDOUOAVZNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(13(15)16)12(14(2,3)4)11-8-6-5-7-9-11/h11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid?
3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid has a molecular weight of 224.34 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid is sourced from PubChem (CID 57176680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).