(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal

C15H28O7 — CID 10990818

IUPAC(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal
SMILESC=C[C@H](C[C@@H](CC=O)OCOCCOC)OCOCCOC
InChIInChI=1S/C15H28O7/c1-4-14(21-12-19-9-7-17-2)11-15(5-6-16)22-13-20-10-8-18-3/h4,6,14-15H,1,5,7-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyPDTVTKGIICDZED-HUUCEWRRSA-N
MW320.38 g/mol
LogP1.16
Rot. Bonds17

About (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal

(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal (PubChem CID 10990818) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal.

Molecular Properties

Compound Name(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal
PubChem CID10990818
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal
SMILESC=C[C@H](C[C@@H](CC=O)OCOCCOC)OCOCCOC
InChIInChI=1S/C15H28O7/c1-4-14(21-12-19-9-7-17-2)11-15(5-6-16)22-13-20-10-8-18-3/h4,6,14-15H,1,5,7-13H2,2-3H3/t14-,15-/m1/s1
InChIKeyPDTVTKGIICDZED-HUUCEWRRSA-N
XLogP1.16
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal?
The IUPAC name of (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal (CID 10990818) is (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal.
What is the SMILES notation for (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal?
The canonical SMILES for (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal is C=C[C@H](C[C@@H](CC=O)OCOCCOC)OCOCCOC.
What is the InChIKey of (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal?
The InChIKey is PDTVTKGIICDZED-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H28O7/c1-4-14(21-12-19-9-7-17-2)11-15(5-6-16)22-13-20-10-8-18-3/h4,6,14-15H,1,5,7-13H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal?
(3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal has a molecular weight of 320.38 g/mol, XLogP of 1.16, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-bis(2-methoxyethoxymethoxy)hept-6-enal is sourced from PubChem (CID 10990818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).