(E)-5-methoxy-3,7-dimethyloct-2-enal

C11H20O2 — CID 87292010

IUPAC(E)-5-methoxy-3,7-dimethyloct-2-enal
SMILESCOC(C/C(C)=C/C=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-11(13-4)8-10(3)5-6-12/h5-6,9,11H,7-8H2,1-4H3/b10-5+
InChIKeyBWBVMBNZPORMLJ-BJMVGYQFSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds6

About (E)-5-methoxy-3,7-dimethyloct-2-enal

(E)-5-methoxy-3,7-dimethyloct-2-enal (PubChem CID 87292010) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E)-5-methoxy-3,7-dimethyloct-2-enal.

Molecular Properties

Compound Name(E)-5-methoxy-3,7-dimethyloct-2-enal
PubChem CID87292010
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E)-5-methoxy-3,7-dimethyloct-2-enal
SMILESCOC(C/C(C)=C/C=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-11(13-4)8-10(3)5-6-12/h5-6,9,11H,7-8H2,1-4H3/b10-5+
InChIKeyBWBVMBNZPORMLJ-BJMVGYQFSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-5-methoxy-3,7-dimethyloct-2-enal?
The IUPAC name of (E)-5-methoxy-3,7-dimethyloct-2-enal (CID 87292010) is (E)-5-methoxy-3,7-dimethyloct-2-enal.
What is the SMILES notation for (E)-5-methoxy-3,7-dimethyloct-2-enal?
The canonical SMILES for (E)-5-methoxy-3,7-dimethyloct-2-enal is COC(C/C(C)=C/C=O)CC(C)C.
What is the InChIKey of (E)-5-methoxy-3,7-dimethyloct-2-enal?
The InChIKey is BWBVMBNZPORMLJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)7-11(13-4)8-10(3)5-6-12/h5-6,9,11H,7-8H2,1-4H3/b10-5+.
What are the key properties of (E)-5-methoxy-3,7-dimethyloct-2-enal?
(E)-5-methoxy-3,7-dimethyloct-2-enal has a molecular weight of 184.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-3,7-dimethyloct-2-enal is sourced from PubChem (CID 87292010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).