(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol

C13H20O — CID 14163989

IUPAC(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol
SMILESC=CC/C(O)=C1\C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,14H,1,6-7,9H2,2-4H3/b12-11-
InChIKeyKHJSWHAUGKVWHQ-QXMHVHEDSA-N
MW192.30 g/mol
LogP4.14
Rot. Bonds2

About (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol

(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol (PubChem CID 14163989) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol.

Molecular Properties

Compound Name(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol
PubChem CID14163989
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol
SMILESC=CC/C(O)=C1\C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,14H,1,6-7,9H2,2-4H3/b12-11-
InChIKeyKHJSWHAUGKVWHQ-QXMHVHEDSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol?
The IUPAC name of (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol (CID 14163989) is (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol.
What is the SMILES notation for (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol?
The canonical SMILES for (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol is C=CC/C(O)=C1\C(C)=CCCC1(C)C.
What is the InChIKey of (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol?
The InChIKey is KHJSWHAUGKVWHQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,14H,1,6-7,9H2,2-4H3/b12-11-.
What are the key properties of (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol?
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol has a molecular weight of 192.30 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-ol is sourced from PubChem (CID 14163989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).