(E)-5-methoxy-3-methylhept-3-enal

C9H16O2 — CID 87291849

IUPAC(E)-5-methoxy-3-methylhept-3-enal
SMILESCCC(/C=C(\C)CC=O)OC
InChIInChI=1S/C9H16O2/c1-4-9(11-3)7-8(2)5-6-10/h6-7,9H,4-5H2,1-3H3/b8-7+
InChIKeyIWBDOIZXUKGGFH-BQYQJAHWSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About (E)-5-methoxy-3-methylhept-3-enal

(E)-5-methoxy-3-methylhept-3-enal (PubChem CID 87291849) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-methoxy-3-methylhept-3-enal.

Molecular Properties

Compound Name(E)-5-methoxy-3-methylhept-3-enal
PubChem CID87291849
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-methoxy-3-methylhept-3-enal
SMILESCCC(/C=C(\C)CC=O)OC
InChIInChI=1S/C9H16O2/c1-4-9(11-3)7-8(2)5-6-10/h6-7,9H,4-5H2,1-3H3/b8-7+
InChIKeyIWBDOIZXUKGGFH-BQYQJAHWSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-5-methoxy-3-methyloct-3-enal
CID 87291411
(E)-5-methoxy-3-methylhept-3-ene
CID 59875254
(E)-5-hydroxy-3-methylhex-3-enal
CID 87292200
5-methoxy-2-methylhept-3-enal
CID 91013890
(E)-3-hydroperoxy-5-methyloct-4-ene
CID 15041468
5-methoxy-3-methylnon-3-en-1-ol
CID 91036217
ethane-1,2-diol;3-methoxypent-1-ene
CID 90081952
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
(3Z,5Z)-3,5-dimethylocta-3,5-dienal
CID 142133897
2-methoxy-4-methylpent-4-enal
CID 15128224
4-hydroperoxy-2-methylhex-2-ene
CID 12949724
propan-2-yl 4-methyl-6-oxohex-3-enoate
CID 174601298

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-3-methylhept-3-enal?
The IUPAC name of (E)-5-methoxy-3-methylhept-3-enal (CID 87291849) is (E)-5-methoxy-3-methylhept-3-enal.
What is the SMILES notation for (E)-5-methoxy-3-methylhept-3-enal?
The canonical SMILES for (E)-5-methoxy-3-methylhept-3-enal is CCC(/C=C(\C)CC=O)OC.
What is the InChIKey of (E)-5-methoxy-3-methylhept-3-enal?
The InChIKey is IWBDOIZXUKGGFH-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-9(11-3)7-8(2)5-6-10/h6-7,9H,4-5H2,1-3H3/b8-7+.
What are the key properties of (E)-5-methoxy-3-methylhept-3-enal?
(E)-5-methoxy-3-methylhept-3-enal has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-3-methylhept-3-enal is sourced from PubChem (CID 87291849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).