(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol

C11H22O2 — CID 101486968

IUPAC(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol
SMILESC=CC[C@](O)([C@@H](C)CC)[C@@H](C)CO
InChIInChI=1S/C11H22O2/c1-5-7-11(13,9(3)6-2)10(4)8-12/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1
InChIKeyLVYLMSFLEOMRPX-DCAQKATOSA-N
MW186.29 g/mol
LogP1.97
Rot. Bonds6

About (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol

(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol (PubChem CID 101486968) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol
PubChem CID101486968
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol
SMILESC=CC[C@](O)([C@@H](C)CC)[C@@H](C)CO
InChIInChI=1S/C11H22O2/c1-5-7-11(13,9(3)6-2)10(4)8-12/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1
InChIKeyLVYLMSFLEOMRPX-DCAQKATOSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol with MolForge

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Related Compounds

(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
3-Methyloct-7-en-2-ol
CID 10351801
(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 10058252
(3S,4S)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 101663663
(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860351
(3S,4R)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860352
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
(3R,4S)-4-ethenyl-5-methyl-2-methylidenehex-5-ene-1,3-diol
CID 162946531
(3R,4R)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 162979485
(3S,4S)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 163189878
3-Methyl-6-hepten-1-ol
CID 543353
3-Hydroxy-4-hydroxymethyl-3,5-dimethyl-1,5-hexadiene
CID 14186645

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol?
The IUPAC name of (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol (CID 101486968) is (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol.
What is the SMILES notation for (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol?
The canonical SMILES for (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol is C=CC[C@](O)([C@@H](C)CC)[C@@H](C)CO.
What is the InChIKey of (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol?
The InChIKey is LVYLMSFLEOMRPX-DCAQKATOSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-11(13,9(3)6-2)10(4)8-12/h5,9-10,12-13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol?
(2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol has a molecular weight of 186.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2S)-butan-2-yl]-2-methylhex-5-ene-1,3-diol is sourced from PubChem (CID 101486968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).