[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate

C16H28O6 — CID 44556691

IUPAC[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate
SMILESC=CCC(O)CC(=O)O[C@H](C)C[C@@H](C=C)OCOCCOC
InChIInChI=1S/C16H28O6/c1-5-7-14(17)11-16(18)22-13(3)10-15(6-2)21-12-20-9-8-19-4/h5-6,13-15,17H,1-2,7-12H2,3-4H3/t13-,14?,15-/m1/s1
InChIKeyNAMVOMXRYJHLLH-GIJJTGMTSA-N
MW316.39 g/mol
LogP1.83
Rot. Bonds14

About [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate

[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate (PubChem CID 44556691) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate.

Molecular Properties

Compound Name[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate
PubChem CID44556691
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate
SMILESC=CCC(O)CC(=O)O[C@H](C)C[C@@H](C=C)OCOCCOC
InChIInChI=1S/C16H28O6/c1-5-7-14(17)11-16(18)22-13(3)10-15(6-2)21-12-20-9-8-19-4/h5-6,13-15,17H,1-2,7-12H2,3-4H3/t13-,14?,15-/m1/s1
InChIKeyNAMVOMXRYJHLLH-GIJJTGMTSA-N
XLogP1.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate?
The IUPAC name of [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate (CID 44556691) is [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate.
What is the SMILES notation for [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate?
The canonical SMILES for [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate is C=CCC(O)CC(=O)O[C@H](C)C[C@@H](C=C)OCOCCOC.
What is the InChIKey of [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate?
The InChIKey is NAMVOMXRYJHLLH-GIJJTGMTSA-N. The full InChI is InChI=1S/C16H28O6/c1-5-7-14(17)11-16(18)22-13(3)10-15(6-2)21-12-20-9-8-19-4/h5-6,13-15,17H,1-2,7-12H2,3-4H3/t13-,14?,15-/m1/s1.
What are the key properties of [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate?
[(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate has a molecular weight of 316.39 g/mol, XLogP of 1.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(2-methoxyethoxymethoxy)hex-5-en-2-yl] 3-hydroxyhex-5-enoate is sourced from PubChem (CID 44556691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).