2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid

C16H26O2 — CID 66632011

IUPAC2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
SMILESCCCCC(=CC1C(C)=CCCC1(C)C)C(=O)O
InChIInChI=1S/C16H26O2/c1-5-6-9-13(15(17)18)11-14-12(2)8-7-10-16(14,3)4/h8,11,14H,5-7,9-10H2,1-4H3,(H,17,18)
InChIKeyWNXQOZVKERZTKK-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.57
Rot. Bonds5

About 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid

2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid (PubChem CID 66632011) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid.

Molecular Properties

Compound Name2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
PubChem CID66632011
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
SMILESCCCCC(=CC1C(C)=CCCC1(C)C)C(=O)O
InChIInChI=1S/C16H26O2/c1-5-6-9-13(15(17)18)11-14-12(2)8-7-10-16(14,3)4/h8,11,14H,5-7,9-10H2,1-4H3,(H,17,18)
InChIKeyWNXQOZVKERZTKK-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid?
The IUPAC name of 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid (CID 66632011) is 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid.
What is the SMILES notation for 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid?
The canonical SMILES for 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid is CCCCC(=CC1C(C)=CCCC1(C)C)C(=O)O.
What is the InChIKey of 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid?
The InChIKey is WNXQOZVKERZTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-9-13(15(17)18)11-14-12(2)8-7-10-16(14,3)4/h8,11,14H,5-7,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid?
2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid has a molecular weight of 250.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid is sourced from PubChem (CID 66632011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).