(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol

C9H18O2 — CID 134895244

IUPAC(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol
SMILESC=C(C)[C@H](C)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C9H18O2/c1-6(2)8(4)9(11)7(3)5-10/h7-11H,1,5H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyYRLZZMYWQAOHOL-VGMNWLOBSA-N
MW158.24 g/mol
LogP1.19
Rot. Bonds4

About (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol

(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol (PubChem CID 134895244) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol
PubChem CID134895244
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol
SMILESC=C(C)[C@H](C)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C9H18O2/c1-6(2)8(4)9(11)7(3)5-10/h7-11H,1,5H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyYRLZZMYWQAOHOL-VGMNWLOBSA-N
XLogP1.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
(-)-5-Methyl-2-(1-methylethenyl)-5-hexene-1,4-diol
CID 21575640
2,10-Dimethyl-6-methylene-1,4-dodecanediol
CID 131753009
(2R,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 641670
3-Methylidene-4-prop-1-en-2-ylcyclohexan-1-ol
CID 102239818
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
CID 162944797
(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol
CID 162944798
(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
2,5-Dimethyl-5-hexen-3-ol
CID 144264

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol?
The IUPAC name of (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol (CID 134895244) is (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol?
The canonical SMILES for (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol is C=C(C)[C@H](C)[C@@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol?
The InChIKey is YRLZZMYWQAOHOL-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)8(4)9(11)7(3)5-10/h7-11H,1,5H2,2-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol?
(2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2,4,5-trimethylhex-5-ene-1,3-diol is sourced from PubChem (CID 134895244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).