(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol

C10H16O2 — CID 10866739

IUPAC(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol
SMILESC#CC[C@@H]([C@@H](O)C=C)C(C)(C)O
InChIInChI=1S/C10H16O2/c1-5-7-8(9(11)6-2)10(3,4)12/h1,6,8-9,11-12H,2,7H2,3-4H3/t8-,9-/m0/s1
InChIKeyCOOIBENWGAWQBE-IUCAKERBSA-N
MW168.24 g/mol
LogP0.94
Rot. Bonds4

About (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol

(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol (PubChem CID 10866739) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol
PubChem CID10866739
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol
SMILESC#CC[C@@H]([C@@H](O)C=C)C(C)(C)O
InChIInChI=1S/C10H16O2/c1-5-7-8(9(11)6-2)10(3,4)12/h1,6,8-9,11-12H,2,7H2,3-4H3/t8-,9-/m0/s1
InChIKeyCOOIBENWGAWQBE-IUCAKERBSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.94
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol?
The IUPAC name of (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol (CID 10866739) is (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol.
What is the SMILES notation for (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol?
The canonical SMILES for (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol is C#CC[C@@H]([C@@H](O)C=C)C(C)(C)O.
What is the InChIKey of (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol?
The InChIKey is COOIBENWGAWQBE-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7-8(9(11)6-2)10(3,4)12/h1,6,8-9,11-12H,2,7H2,3-4H3/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol?
(3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol has a molecular weight of 168.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-methyl-3-prop-2-ynylhex-5-ene-2,4-diol is sourced from PubChem (CID 10866739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).