2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol

C12H20O — CID 81314692

IUPAC2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol
SMILESC#CCC1(O)CCC(C)(C)CC1C
InChIInChI=1S/C12H20O/c1-5-6-12(13)8-7-11(3,4)9-10(12)2/h1,10,13H,6-9H2,2-4H3
InChIKeyWWXVUVQQEHVLEV-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.59
Rot. Bonds1

About 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol

2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol (PubChem CID 81314692) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol
PubChem CID81314692
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol
SMILESC#CCC1(O)CCC(C)(C)CC1C
InChIInChI=1S/C12H20O/c1-5-6-12(13)8-7-11(3,4)9-10(12)2/h1,10,13H,6-9H2,2-4H3
InChIKeyWWXVUVQQEHVLEV-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol?
The IUPAC name of 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol (CID 81314692) is 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol.
What is the SMILES notation for 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol?
The canonical SMILES for 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol is C#CCC1(O)CCC(C)(C)CC1C.
What is the InChIKey of 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol?
The InChIKey is WWXVUVQQEHVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-12(13)8-7-11(3,4)9-10(12)2/h1,10,13H,6-9H2,2-4H3.
What are the key properties of 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol?
2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-prop-2-ynylcyclohexan-1-ol is sourced from PubChem (CID 81314692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).