(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol

C13H22O2 — CID 134854702

IUPAC(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol
SMILESC/C=C(\C)C(O)(C#C[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-7-10(2)13(15,12(4,5)6)9-8-11(3)14/h7,11,14-15H,1-6H3/b10-7+/t11-,13?/m1/s1
InChIKeyJNDFUZLZBWWQKU-XBJQAGSKSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds1

About (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol

(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol (PubChem CID 134854702) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol.

Molecular Properties

Compound Name(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol
PubChem CID134854702
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol
SMILESC/C=C(\C)C(O)(C#C[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-7-10(2)13(15,12(4,5)6)9-8-11(3)14/h7,11,14-15H,1-6H3/b10-7+/t11-,13?/m1/s1
InChIKeyJNDFUZLZBWWQKU-XBJQAGSKSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-7,8-dihydro-beta-ionol
CID 519379
(3Z)-5-(1,1-Dimethylethyl)-3-octene-2,5-diol
CID 87676620
Oxenin
CID 6506377
(2Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol
CID 6441288
5-Isopropyl-6,6-dimethyl-hept-3-ene-2,5-diol
CID 5363341
2,6,6-Trimethyl-1-hydroxy-1-(3-hydroxy-but-1-ynyl)cyclohex-2-ene
CID 14086308
2,4,6-Trimethyl-4-prop-2-ynylcyclohexa-2,5-dien-1-ol
CID 134885801
(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol
CID 134887928
(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol
CID 134887936
2,2,4,6,6-Pentamethylhept-4-en-3-ol
CID 139596731
2-(3,3-Dimethylbut-1-ynyl)-4,4-dimethylcyclopent-2-en-1-ol
CID 11830278
1-(3-Hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
CID 14086307

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol?
The IUPAC name of (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol (CID 134854702) is (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol.
What is the SMILES notation for (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol?
The canonical SMILES for (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol is C/C=C(\C)C(O)(C#C[C@@H](C)O)C(C)(C)C.
What is the InChIKey of (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol?
The InChIKey is JNDFUZLZBWWQKU-XBJQAGSKSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-10(2)13(15,12(4,5)6)9-8-11(3)14/h7,11,14-15H,1-6H3/b10-7+/t11-,13?/m1/s1.
What are the key properties of (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol?
(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol has a molecular weight of 210.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol is sourced from PubChem (CID 134854702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).