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

C12H22O5 — CID 165089121

IUPAC(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC=O)OCOC
InChIInChI=1S/C12H22O5/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,7,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyKWPMQSWLHARSIG-QJPTWQEYSA-N
MW246.30 g/mol
LogP1.38
Rot. Bonds11

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

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal (PubChem CID 165089121) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal
PubChem CID165089121
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal
SMILESC=C[C@@H](OCOC)[C@H](C)[C@@H](CC=O)OCOC
InChIInChI=1S/C12H22O5/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,7,10-12H,1,6,8-9H2,2-4H3/t10-,11+,12+/m0/s1
InChIKeyKWPMQSWLHARSIG-QJPTWQEYSA-N
XLogP1.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal?
The IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal (CID 165089121) is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal.
What is the SMILES notation for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal?
The canonical SMILES for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal is 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?
The InChIKey is KWPMQSWLHARSIG-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-11(16-8-14-3)10(2)12(6-7-13)17-9-15-4/h5,7,10-12H,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-enal?
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal has a molecular weight of 246.30 g/mol, XLogP of 1.38, 11 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-enal is sourced from PubChem (CID 165089121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).