(3S,4R)-4-tert-butylhex-5-yn-3-ol

C10H18O — CID 130610341

IUPAC(3S,4R)-4-tert-butylhex-5-yn-3-ol
SMILESC#C[C@H]([C@@H](O)CC)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-8(9(11)7-2)10(3,4)5/h1,8-9,11H,7H2,2-5H3/t8-,9+/m1/s1
InChIKeyWCVXAQCSMRUNOC-BDAKNGLRSA-N
MW154.25 g/mol
LogP2.05
Rot. Bonds2

About (3S,4R)-4-tert-butylhex-5-yn-3-ol

(3S,4R)-4-tert-butylhex-5-yn-3-ol (PubChem CID 130610341) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (3S,4R)-4-tert-butylhex-5-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-tert-butylhex-5-yn-3-ol
PubChem CID130610341
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(3S,4R)-4-tert-butylhex-5-yn-3-ol
SMILESC#C[C@H]([C@@H](O)CC)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-8(9(11)7-2)10(3,4)5/h1,8-9,11H,7H2,2-5H3/t8-,9+/m1/s1
InChIKeyWCVXAQCSMRUNOC-BDAKNGLRSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.05
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

4-amino-5,5-dimethylhexan-3-ol
CID 164650293
5,6,6-trimethylheptane-3,4-diol
CID 139972408
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
4,7,7-trimethyloctan-3-ol
CID 63562017
(2S)-2-propan-2-ylpentane-1,3-diol
CID 59911349
4-methylhex-1-yn-3-ol
CID 64914374
3-ethyl-4-methylpent-1-yne
CID 15093812
magnesium;2-methylpentan-3-ol;dichloride
CID 175030591
(3S)-4-methoxy-5-methylhexan-3-ol
CID 59039386
(4R)-5-ethylhept-1-yn-4-ol
CID 130123346
(3S)-4,4-dimethyloct-1-yn-3-ol
CID 54523501

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-tert-butylhex-5-yn-3-ol?
The IUPAC name of (3S,4R)-4-tert-butylhex-5-yn-3-ol (CID 130610341) is (3S,4R)-4-tert-butylhex-5-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-tert-butylhex-5-yn-3-ol?
The canonical SMILES for (3S,4R)-4-tert-butylhex-5-yn-3-ol is C#C[C@H]([C@@H](O)CC)C(C)(C)C.
What is the InChIKey of (3S,4R)-4-tert-butylhex-5-yn-3-ol?
The InChIKey is WCVXAQCSMRUNOC-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O/c1-6-8(9(11)7-2)10(3,4)5/h1,8-9,11H,7H2,2-5H3/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-4-tert-butylhex-5-yn-3-ol?
(3S,4R)-4-tert-butylhex-5-yn-3-ol has a molecular weight of 154.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-tert-butylhex-5-yn-3-ol is sourced from PubChem (CID 130610341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).