(3S,4R)-4-methylhex-5-en-1-yn-3-ol

C7H10O — CID 10558581

IUPAC(3S,4R)-4-methylhex-5-en-1-yn-3-ol
SMILESC#C[C@@H](O)[C@H](C)C=C
InChIInChI=1S/C7H10O/c1-4-6(3)7(8)5-2/h2,4,6-8H,1H2,3H3/t6-,7-/m1/s1
InChIKeyBGLQRZSQWFALBB-RNFRBKRXSA-N
MW110.16 g/mol
LogP0.80
Rot. Bonds2

About (3S,4R)-4-methylhex-5-en-1-yn-3-ol

(3S,4R)-4-methylhex-5-en-1-yn-3-ol (PubChem CID 10558581) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (3S,4R)-4-methylhex-5-en-1-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-methylhex-5-en-1-yn-3-ol
PubChem CID10558581
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(3S,4R)-4-methylhex-5-en-1-yn-3-ol
SMILESC#C[C@@H](O)[C@H](C)C=C
InChIInChI=1S/C7H10O/c1-4-6(3)7(8)5-2/h2,4,6-8H,1H2,3H3/t6-,7-/m1/s1
InChIKeyBGLQRZSQWFALBB-RNFRBKRXSA-N
XLogP0.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 50.80
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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Related Compounds

3-Methyl-4-penten-2-ol
CID 544701
(2r,3r)-3-Methylpent-4-en-2-ol
CID 11309480
(2S,3R)-3-methylpent-4-en-2-ol
CID 12420332
(2S,3S)-3-Methylpent-4-EN-2-OL
CID 12420333
(2R,3S)-3-Methylpent-4-en-2-ol
CID 11263475
5-Hexen-1-yn-3-ol
CID 11073346
(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol
CID 11051643
4-Ethynyl-4-methylhexa-1,5-dien-3-ol
CID 85919387
(3S,4S)-3-methylhept-1-en-5-yn-4-ol
CID 10510853
(3S,4R)-3-methyldodec-1-en-5-yn-4-ol
CID 10607876
2-Methyloct-7-en-4-yn-3-ol
CID 12602911
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methylhex-5-en-1-yn-3-ol?
The IUPAC name of (3S,4R)-4-methylhex-5-en-1-yn-3-ol (CID 10558581) is (3S,4R)-4-methylhex-5-en-1-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-methylhex-5-en-1-yn-3-ol?
The canonical SMILES for (3S,4R)-4-methylhex-5-en-1-yn-3-ol is C#C[C@@H](O)[C@H](C)C=C.
What is the InChIKey of (3S,4R)-4-methylhex-5-en-1-yn-3-ol?
The InChIKey is BGLQRZSQWFALBB-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H10O/c1-4-6(3)7(8)5-2/h2,4,6-8H,1H2,3H3/t6-,7-/m1/s1.
What are the key properties of (3S,4R)-4-methylhex-5-en-1-yn-3-ol?
(3S,4R)-4-methylhex-5-en-1-yn-3-ol has a molecular weight of 110.16 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methylhex-5-en-1-yn-3-ol is sourced from PubChem (CID 10558581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).