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

C12H21NO4 — CID 165015506

IUPAC(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC
InChIInChI=1S/C12H21NO4/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyCEGBDKXIPXEPON-QJPTWQEYSA-N
MW243.30 g/mol
LogP1.70
Rot. Bonds10

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

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile (PubChem CID 165015506) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
PubChem CID165015506
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC
InChIInChI=1S/C12H21NO4/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyCEGBDKXIPXEPON-QJPTWQEYSA-N
XLogP1.70
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
3,4-bis(methoxymethoxy)butanenitrile
CID 139834597
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
CID 102458905
tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy-dimethylsilane
CID 10978227
2-(methoxymethoxy)propanedinitrile
CID 11073423
2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile
CID 59987697
3-but-3-enoxybutanenitrile
CID 114995189
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746
3-(methoxymethoxy)-2-methylpentane
CID 21050072
5-hydroxyimino-3-methoxy-4-methylpentanenitrile
CID 88510662

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile?
The IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile (CID 165015506) is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile.
What is the SMILES notation for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile?
The canonical SMILES for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile is C=C[C@@H](OCOC)[C@H](C)[C@@H](CC#N)OCOC.
What is the InChIKey of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile?
The InChIKey is CEGBDKXIPXEPON-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile?
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile has a molecular weight of 243.30 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile is sourced from PubChem (CID 165015506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).