(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane

C26H51NO9 — CID 165089120

IUPAC(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane
SMILESC.C.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=O)OCOC
InChIInChI=1S/C12H21NO4.C12H22O5.2CH4/c2*1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4;;/h5,10-12H,1,6,8-9H2,2-4H3;5,7,10-12H,1,6,8-9H2,2-4H3;2*1H4/t2*10-,11+,12+;;/m00../s1
InChIKeyWKBLUDNAFVFLHR-PSRQNAPDSA-N
MW521.69 g/mol
LogP4.35
Rot. Bonds21

About (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane (PubChem CID 165089120) has the molecular formula C26H51NO9 and a molecular weight of 521.69 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane
PubChem CID165089120
Molecular FormulaC26H51NO9
Molecular Weight521.69 g/mol
Exact Mass521.36
IUPAC Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane
SMILESC.C.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=O)OCOC
InChIInChI=1S/C12H21NO4.C12H22O5.2CH4/c2*1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4;;/h5,10-12H,1,6,8-9H2,2-4H3;5,7,10-12H,1,6,8-9H2,2-4H3;2*1H4/t2*10-,11+,12+;;/m00../s1
InChIKeyWKBLUDNAFVFLHR-PSRQNAPDSA-N
XLogP4.35
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane with MolForge

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Related Compounds

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
CID 165015506
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-triethylsilyloxyhept-6-enenitrile
CID 162517832
(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile
CID 102288316
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
CID 102458905
3,4-bis(methoxymethoxy)butanenitrile
CID 139834597
(2S)-2-(methoxymethoxy)propanal
CID 10898701
(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal
CID 124706016
(3S)-3-methylhex-5-enenitrile
CID 139905657
tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy-dimethylsilane
CID 10978227
2-methyl-4-oxobutanenitrile
CID 12794201
2-(methoxymethoxy)propanedinitrile
CID 11073423
(3R)-3-(methoxymethoxy)pent-4-en-2-one
CID 102143717

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane?
The IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane (CID 165089120) is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane.
What is the SMILES notation for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane?
The canonical SMILES for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane is C.C.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC.C=C[C@@H](OCOC)[C@H](C)[C@@H](CC=O)OCOC.
What is the InChIKey of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane?
The InChIKey is WKBLUDNAFVFLHR-PSRQNAPDSA-N. The full InChI is InChI=1S/C12H21NO4.C12H22O5.2CH4/c2*1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4;;/h5,10-12H,1,6,8-9H2,2-4H3;5,7,10-12H,1,6,8-9H2,2-4H3;2*1H4/t2*10-,11+,12+;;/m00../s1.
What are the key properties of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane?
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane has a molecular weight of 521.69 g/mol, XLogP of 4.35, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile;methane is sourced from PubChem (CID 165089120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).