(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol

C9H18O3 — CID 59911129

IUPAC(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol
SMILESC=CCOC(C(C)C)[C@@H](O)CO
InChIInChI=1S/C9H18O3/c1-4-5-12-9(7(2)3)8(11)6-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9?/m0/s1
InChIKeyIJPVMOWWFZLIFM-IENPIDJESA-N
MW174.24 g/mol
LogP0.57
Rot. Bonds6

About (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol

(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol (PubChem CID 59911129) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol
PubChem CID59911129
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol
SMILESC=CCOC(C(C)C)[C@@H](O)CO
InChIInChI=1S/C9H18O3/c1-4-5-12-9(7(2)3)8(11)6-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9?/m0/s1
InChIKeyIJPVMOWWFZLIFM-IENPIDJESA-N
XLogP0.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enoxypentane-1,2,4,5-tetrol
CID 142590945
3-prop-2-enoxybutane-1,2-diol
CID 14859753
3-ethoxy-4-methylpentane-1,2-diol
CID 23384895
hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
(2R,3S)-3,4-bis(prop-2-enoxy)butane-1,2-diol
CID 87506551
3-bromoprop-1-ene;propan-2-ol;2-prop-2-enoxypropane;uranium
CID 161486686
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
(2S,3S)-3-methoxypent-4-ene-1,2-diol
CID 14889025
(3R,4R)-4-ethoxy-5-methylhexan-3-ol
CID 59039577
(2-hydroxy-1-prop-2-enoxypropyl) prop-2-enoate
CID 174425123

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol?
The IUPAC name of (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol (CID 59911129) is (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol.
What is the SMILES notation for (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol?
The canonical SMILES for (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol is C=CCOC(C(C)C)[C@@H](O)CO.
What is the InChIKey of (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol?
The InChIKey is IJPVMOWWFZLIFM-IENPIDJESA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-12-9(7(2)3)8(11)6-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9?/m0/s1.
What are the key properties of (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol?
(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol has a molecular weight of 174.24 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol is sourced from PubChem (CID 59911129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).