trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol

C12H12O — CID 11958011

IUPACtrans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol
SMILESC#C[C@@]1(O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C12H12O/c1-2-12(13)9-8-11(12)10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2/t11-,12-/m1/s1
InChIKeyNXZXOQZDSHVCEY-VXGBXAGGSA-N
MW172.23 g/mol
LogP1.93
Rot. Bonds1

About trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol

trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol (PubChem CID 11958011) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol
PubChem CID11958011
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Nametrans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol
SMILESC#C[C@@]1(O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C12H12O/c1-2-12(13)9-8-11(12)10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2/t11-,12-/m1/s1
InChIKeyNXZXOQZDSHVCEY-VXGBXAGGSA-N
XLogP1.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-prop-2-ynylcyclohexan-1-ol
CID 63222408
(2,2-difluorocyclobutyl)benzene
CID 91804683
1-ethynyl-2-(1-phenylethenyl)cyclohexan-1-ol
CID 102147005
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
(2S,6S)-4-ethynyl-1-methyl-2,6-diphenylpiperidin-4-ol
CID 95906179
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
(1S)-1-amino-2-phenylcyclobutane-1-carboxylic acid
CID 155893335
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
7-phenyl-2-azaspiro[3.3]heptane
CID 121206984
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol?
The IUPAC name of trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol (CID 11958011) is trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol.
What is the SMILES notation for trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol?
The canonical SMILES for trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol is C#C[C@@]1(O)CC[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol?
The InChIKey is NXZXOQZDSHVCEY-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H12O/c1-2-12(13)9-8-11(12)10-6-4-3-5-7-10/h1,3-7,11,13H,8-9H2/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol?
trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol has a molecular weight of 172.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol is sourced from PubChem (CID 11958011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).