(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol

C10H20O4 — CID 11052733

IUPAC(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol
SMILESC=C(CC(OCC)OCC)[C@H](O)CO
InChIInChI=1S/C10H20O4/c1-4-13-10(14-5-2)6-8(3)9(12)7-11/h9-12H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyGKIKAJNVTFUHDU-SECBINFHSA-N
MW204.27 g/mol
LogP0.69
Rot. Bonds8

About (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol

(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol (PubChem CID 11052733) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol.

Molecular Properties

Compound Name(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol
PubChem CID11052733
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol
SMILESC=C(CC(OCC)OCC)[C@H](O)CO
InChIInChI=1S/C10H20O4/c1-4-13-10(14-5-2)6-8(3)9(12)7-11/h9-12H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyGKIKAJNVTFUHDU-SECBINFHSA-N
XLogP0.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol?
The IUPAC name of (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol (CID 11052733) is (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol.
What is the SMILES notation for (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol?
The canonical SMILES for (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol is C=C(CC(OCC)OCC)[C@H](O)CO.
What is the InChIKey of (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol?
The InChIKey is GKIKAJNVTFUHDU-SECBINFHSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-13-10(14-5-2)6-8(3)9(12)7-11/h9-12H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol?
(2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol has a molecular weight of 204.27 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-diethoxy-3-methylidenepentane-1,2-diol is sourced from PubChem (CID 11052733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).