(E)-7,7-dimethoxyhept-2-enal

C9H16O3 — CID 15635095

IUPAC(E)-7,7-dimethoxyhept-2-enal
SMILESCOC(CCC/C=C/C=O)OC
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+
InChIKeyLXDJGQCXXDXCQC-GQCTYLIASA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About (E)-7,7-dimethoxyhept-2-enal

(E)-7,7-dimethoxyhept-2-enal (PubChem CID 15635095) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-7,7-dimethoxyhept-2-enal.

Molecular Properties

Compound Name(E)-7,7-dimethoxyhept-2-enal
PubChem CID15635095
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-7,7-dimethoxyhept-2-enal
SMILESCOC(CCC/C=C/C=O)OC
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+
InChIKeyLXDJGQCXXDXCQC-GQCTYLIASA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(e)-7-Tetrahydropyranyloxy-2-heptenal
CID 14679963
(E)-6,6-dimethoxyhex-2-enal
CID 15635086
(2E)-5,5-diethoxy-2-pentenal
CID 10511392
5,5-Diethoxypent-2-enal
CID 71353644
(E)-6-(oxan-2-yloxy)hex-2-enal
CID 13596676
6-[(Oxan-2-yl)oxy]hex-2-enal
CID 53823922
(e)-9-(1-Ethoxyethoxy)-2-nonenal
CID 129776043
(E)-6-(2-methoxyethoxymethoxy)hex-2-enal
CID 134861078
(Z)-6-(oxan-2-yloxy)hex-2-enal
CID 13596677
(E)-8,8-dimethoxyoct-2-enal
CID 15635096
7-[(Oxan-2-yl)oxy]hept-2-enal
CID 54196488
5,7,7-Triethoxyhept-2-enal
CID 71328584

Frequently Asked Questions

What is the IUPAC name of (E)-7,7-dimethoxyhept-2-enal?
The IUPAC name of (E)-7,7-dimethoxyhept-2-enal (CID 15635095) is (E)-7,7-dimethoxyhept-2-enal.
What is the SMILES notation for (E)-7,7-dimethoxyhept-2-enal?
The canonical SMILES for (E)-7,7-dimethoxyhept-2-enal is COC(CCC/C=C/C=O)OC.
What is the InChIKey of (E)-7,7-dimethoxyhept-2-enal?
The InChIKey is LXDJGQCXXDXCQC-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of (E)-7,7-dimethoxyhept-2-enal?
(E)-7,7-dimethoxyhept-2-enal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-dimethoxyhept-2-enal is sourced from PubChem (CID 15635095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).