methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate

C22H40O6 — CID 10363632

IUPACmethyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate
SMILESC=CCCCCCCCC(C(=O)OC)C(OCOC)[C@H](C)OC1CCCCO1
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-14-19(22(23)25-4)21(27-17-24-3)18(2)28-20-15-12-13-16-26-20/h5,18-21H,1,6-17H2,2-4H3/t18-,19?,20?,21?/m0/s1
InChIKeyDYJBLOWMTYXTSV-PCMKAUBLSA-N
MW400.56 g/mol
LogP4.61
Rot. Bonds16

About methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate

methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate (PubChem CID 10363632) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate
PubChem CID10363632
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namemethyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate
SMILESC=CCCCCCCCC(C(=O)OC)C(OCOC)[C@H](C)OC1CCCCO1
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-14-19(22(23)25-4)21(27-17-24-3)18(2)28-20-15-12-13-16-26-20/h5,18-21H,1,6-17H2,2-4H3/t18-,19?,20?,21?/m0/s1
InChIKeyDYJBLOWMTYXTSV-PCMKAUBLSA-N
XLogP4.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
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

[(2S)-1-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 127025836
ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134866361
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
CID 18639598
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
CID 18639599
(3R,4R)-3-hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 18639611
2-allyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoic acid
CID 19794687
2-Hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
CID 19794737
2-[1-Hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
CID 19794753
3-Hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 19804459
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one
CID 54130520
(4R)-3-hexyl-4-[2-(oxan-2-yloxy)tridec-5-enyl]oxetan-2-one
CID 54130521
Diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate
CID 54139247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate?
The IUPAC name of methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate (CID 10363632) is methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate.
What is the SMILES notation for methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate?
The canonical SMILES for methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate is C=CCCCCCCCC(C(=O)OC)C(OCOC)[C@H](C)OC1CCCCO1.
What is the InChIKey of methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate?
The InChIKey is DYJBLOWMTYXTSV-PCMKAUBLSA-N. The full InChI is InChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-14-19(22(23)25-4)21(27-17-24-3)18(2)28-20-15-12-13-16-26-20/h5,18-21H,1,6-17H2,2-4H3/t18-,19?,20?,21?/m0/s1.
What are the key properties of methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate?
methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate has a molecular weight of 400.56 g/mol, XLogP of 4.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-(methoxymethoxy)-2-(oxan-2-yloxy)propyl]undec-10-enoate is sourced from PubChem (CID 10363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).