(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde

C19H36O4 — CID 135029667

IUPAC(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde
SMILESCCCCCCCCCCC[C@]1(COCOC)CC[C@@H](C=O)O1
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-13-19(16-22-17-21-2)14-12-18(15-20)23-19/h15,18H,3-14,16-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyOXDPPBVWTXKBLB-RBUKOAKNSA-N
MW328.49 g/mol
LogP4.64
Rot. Bonds15

About (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde

(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde (PubChem CID 135029667) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde
PubChem CID135029667
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde
SMILESCCCCCCCCCCC[C@]1(COCOC)CC[C@@H](C=O)O1
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-13-19(16-22-17-21-2)14-12-18(15-20)23-19/h15,18H,3-14,16-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyOXDPPBVWTXKBLB-RBUKOAKNSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

6,6-Ethylenedioxy-2-methyl-2-(4'-oxobutyl)-oxepane
CID 13188186
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57558427
(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 57660961
5-Formyl-octahydro-5'-(1-methoxymethoxy undecyl)-[2.2']-bifuran
CID 76565465
2-[1-(Methoxymethoxy)undecyl]-5-(oxolan-2-yl)oxolane-2-carbaldehyde
CID 87579909
5-[5-[11-(Methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 87579967
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
(2R,5R)-5-[(1R)-1-(methoxymethoxy)dodecyl]oxolane-2-carbaldehyde
CID 11001995
(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolane-2-carbaldehyde
CID 11110657
ethyl 4-[(4R)-2,2-dimethyl-4-undecyl-1,3-dioxolan-4-yl]butanoate
CID 56834709
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 101004102
(2R,5S)-5-[(2S,5R,6S)-6-decyl-5-(methoxymethoxy)oxan-2-yl]oxolane-2-carbaldehyde
CID 101748854

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde (CID 135029667) is (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde is CCCCCCCCCCC[C@]1(COCOC)CC[C@@H](C=O)O1.
What is the InChIKey of (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde?
The InChIKey is OXDPPBVWTXKBLB-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-13-19(16-22-17-21-2)14-12-18(15-20)23-19/h15,18H,3-14,16-17H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde?
(2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde has a molecular weight of 328.49 g/mol, XLogP of 4.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(methoxymethoxymethyl)-5-undecyloxolane-2-carbaldehyde is sourced from PubChem (CID 135029667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).