(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol

C16H34O4 — CID 100981820

IUPAC(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@H](O)[C@@H](O)CCCCCCCCCCOCOC
InChIInChI=1S/C16H34O4/c1-3-15(17)16(18)12-10-8-6-4-5-7-9-11-13-20-14-19-2/h15-18H,3-14H2,1-2H3/t15-,16-/m0/s1/i1D3,3D2
InChIKeyVGTPYFUVLBRGEU-GUGKAFEZSA-N
MW295.47 g/mol
LogP3.25
Rot. Bonds16

About (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol

(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol (PubChem CID 100981820) has the molecular formula C16H34O4 and a molecular weight of 295.47 g/mol. Its IUPAC name is (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol
PubChem CID100981820
Molecular FormulaC16H34O4
Molecular Weight295.47 g/mol
Exact Mass295.28
IUPAC Name(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@H](O)[C@@H](O)CCCCCCCCCCOCOC
InChIInChI=1S/C16H34O4/c1-3-15(17)16(18)12-10-8-6-4-5-7-9-11-13-20-14-19-2/h15-18H,3-14H2,1-2H3/t15-,16-/m0/s1/i1D3,3D2
InChIKeyVGTPYFUVLBRGEU-GUGKAFEZSA-N
XLogP3.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol?
The IUPAC name of (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol (CID 100981820) is (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol.
What is the SMILES notation for (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol?
The canonical SMILES for (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol is [2H]C([2H])([2H])C([2H])([2H])[C@H](O)[C@@H](O)CCCCCCCCCCOCOC.
What is the InChIKey of (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol?
The InChIKey is VGTPYFUVLBRGEU-GUGKAFEZSA-N. The full InChI is InChI=1S/C16H34O4/c1-3-15(17)16(18)12-10-8-6-4-5-7-9-11-13-20-14-19-2/h15-18H,3-14H2,1-2H3/t15-,16-/m0/s1/i1D3,3D2.
What are the key properties of (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol?
(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol has a molecular weight of 295.47 g/mol, XLogP of 3.25, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol is sourced from PubChem (CID 100981820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).