3-prop-2-enoxyheptane-2,3,5,6-tetrol

C10H20O5 — CID 91325280

IUPAC3-prop-2-enoxyheptane-2,3,5,6-tetrol
SMILESC=CCOC(O)(CC(O)C(C)O)C(C)O
InChIInChI=1S/C10H20O5/c1-4-5-15-10(14,8(3)12)6-9(13)7(2)11/h4,7-9,11-14H,1,5-6H2,2-3H3
InChIKeyOCNCABBVYSSMMZ-UHFFFAOYSA-N
MW220.26 g/mol
LogP-0.61
Rot. Bonds7

About 3-prop-2-enoxyheptane-2,3,5,6-tetrol

3-prop-2-enoxyheptane-2,3,5,6-tetrol (PubChem CID 91325280) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is 3-prop-2-enoxyheptane-2,3,5,6-tetrol.

Molecular Properties

Compound Name3-prop-2-enoxyheptane-2,3,5,6-tetrol
PubChem CID91325280
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name3-prop-2-enoxyheptane-2,3,5,6-tetrol
SMILESC=CCOC(O)(CC(O)C(C)O)C(C)O
InChIInChI=1S/C10H20O5/c1-4-5-15-10(14,8(3)12)6-9(13)7(2)11/h4,7-9,11-14H,1,5-6H2,2-3H3
InChIKeyOCNCABBVYSSMMZ-UHFFFAOYSA-N
XLogP-0.61
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
CID 59926274
1-(prop-2-enoxymethylamino)ethanol
CID 173480305
3-prop-2-enoxybutane-1,2-diol
CID 14859753
3-methylhept-6-ene-2,4-diol
CID 66895376
1-prop-2-enylperoxyethanol
CID 10077060
prop-2-enyl (2S)-2,3-dihydroxy-3-methylbutanoate
CID 11401049
dec-9-ene-2,3-diol
CID 107008756
sodium;hydride;(1-hydroxy-1-prop-2-enoxypropyl) dihydrogen phosphite
CID 173408403
propan-2-ol;trihydroxy(prop-2-enoxy)silane
CID 88506518
(2S)-4-methyl-3-prop-2-enoxypentane-1,2-diol
CID 59911129

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxyheptane-2,3,5,6-tetrol?
The IUPAC name of 3-prop-2-enoxyheptane-2,3,5,6-tetrol (CID 91325280) is 3-prop-2-enoxyheptane-2,3,5,6-tetrol.
What is the SMILES notation for 3-prop-2-enoxyheptane-2,3,5,6-tetrol?
The canonical SMILES for 3-prop-2-enoxyheptane-2,3,5,6-tetrol is C=CCOC(O)(CC(O)C(C)O)C(C)O.
What is the InChIKey of 3-prop-2-enoxyheptane-2,3,5,6-tetrol?
The InChIKey is OCNCABBVYSSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-4-5-15-10(14,8(3)12)6-9(13)7(2)11/h4,7-9,11-14H,1,5-6H2,2-3H3.
What are the key properties of 3-prop-2-enoxyheptane-2,3,5,6-tetrol?
3-prop-2-enoxyheptane-2,3,5,6-tetrol has a molecular weight of 220.26 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxyheptane-2,3,5,6-tetrol is sourced from PubChem (CID 91325280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).