[(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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Related Compounds

2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573
[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
CID 14201848
[(2R,6R)-6-(methoxymethoxy)oct-7-en-2-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 132582442
pent-4-en-2-yl 3-chlorobutanoate
CID 527686
[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
CID 102258093
methyl (3S,4S)-3-hydroxy-4-(2-methoxyethoxymethoxy)pentanoate
CID 14201885
[(2R,4S)-4-methoxy-6-oxonon-8-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 154711796
methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
CID 25180401
2-(2-methoxyethoxymethoxy)propanal
CID 13202440
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
CID 89453262
(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid
CID 146545133
[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
CID 102300465

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).