(E,5R)-8,8-dimethoxy-5-methyloct-2-enal

C11H20O3 — CID 10750543

IUPAC(E,5R)-8,8-dimethoxy-5-methyloct-2-enal
SMILESCOC(CC[C@@H](C)C/C=C/C=O)OC
InChIInChI=1S/C11H20O3/c1-10(6-4-5-9-12)7-8-11(13-2)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10-/m0/s1
InChIKeyPVJPNNWSQVCLIP-YEZKRMTDSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds8

About (E,5R)-8,8-dimethoxy-5-methyloct-2-enal

(E,5R)-8,8-dimethoxy-5-methyloct-2-enal (PubChem CID 10750543) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E,5R)-8,8-dimethoxy-5-methyloct-2-enal.

Molecular Properties

Compound Name(E,5R)-8,8-dimethoxy-5-methyloct-2-enal
PubChem CID10750543
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E,5R)-8,8-dimethoxy-5-methyloct-2-enal
SMILESCOC(CC[C@@H](C)C/C=C/C=O)OC
InChIInChI=1S/C11H20O3/c1-10(6-4-5-9-12)7-8-11(13-2)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10-/m0/s1
InChIKeyPVJPNNWSQVCLIP-YEZKRMTDSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R)-8,8-dimethoxy-5-methyloct-2-enal?
The IUPAC name of (E,5R)-8,8-dimethoxy-5-methyloct-2-enal (CID 10750543) is (E,5R)-8,8-dimethoxy-5-methyloct-2-enal.
What is the SMILES notation for (E,5R)-8,8-dimethoxy-5-methyloct-2-enal?
The canonical SMILES for (E,5R)-8,8-dimethoxy-5-methyloct-2-enal is COC(CC[C@@H](C)C/C=C/C=O)OC.
What is the InChIKey of (E,5R)-8,8-dimethoxy-5-methyloct-2-enal?
The InChIKey is PVJPNNWSQVCLIP-YEZKRMTDSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(6-4-5-9-12)7-8-11(13-2)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t10-/m0/s1.
What are the key properties of (E,5R)-8,8-dimethoxy-5-methyloct-2-enal?
(E,5R)-8,8-dimethoxy-5-methyloct-2-enal has a molecular weight of 200.28 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-8,8-dimethoxy-5-methyloct-2-enal is sourced from PubChem (CID 10750543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).