2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol

C12H16O — CID 134885801

IUPAC2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol
SMILESC#CCC1(C)C=C(C)C(O)C(C)=C1
InChIInChI=1S/C12H16O/c1-5-6-12(4)7-9(2)11(13)10(3)8-12/h1,7-8,11,13H,6H2,2-4H3
InChIKeyPUNWRWHAXQSILG-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.28
Rot. Bonds1

About 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol

2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol (PubChem CID 134885801) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol
PubChem CID134885801
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol
SMILESC#CCC1(C)C=C(C)C(O)C(C)=C1
InChIInChI=1S/C12H16O/c1-5-6-12(4)7-9(2)11(13)10(3)8-12/h1,7-8,11,13H,6H2,2-4H3
InChIKeyPUNWRWHAXQSILG-UHFFFAOYSA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol?
The IUPAC name of 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol (CID 134885801) is 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol?
The canonical SMILES for 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol is C#CCC1(C)C=C(C)C(O)C(C)=C1.
What is the InChIKey of 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol?
The InChIKey is PUNWRWHAXQSILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-5-6-12(4)7-9(2)11(13)10(3)8-12/h1,7-8,11,13H,6H2,2-4H3.
What are the key properties of 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol?
2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol has a molecular weight of 176.26 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 134885801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).