5-methoxyheptadec-2-enal

C18H34O2 — CID 91518911

IUPAC5-methoxyheptadec-2-enal
SMILESCCCCCCCCCCCCC(CC=CC=O)OC
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18(20-2)16-13-14-17-19/h13-14,17-18H,3-12,15-16H2,1-2H3
InChIKeyAWJBQTGGSKJITO-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.46
Rot. Bonds15

About 5-methoxyheptadec-2-enal

5-methoxyheptadec-2-enal (PubChem CID 91518911) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 5-methoxyheptadec-2-enal.

Molecular Properties

Compound Name5-methoxyheptadec-2-enal
PubChem CID91518911
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name5-methoxyheptadec-2-enal
SMILESCCCCCCCCCCCCC(CC=CC=O)OC
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18(20-2)16-13-14-17-19/h13-14,17-18H,3-12,15-16H2,1-2H3
InChIKeyAWJBQTGGSKJITO-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxydec-2-enal
CID 71373552
(3S)-3-methoxydecanal
CID 58437054
(5S)-5-methoxyundecane
CID 118889956
(E)-5-methoxy-8,8-dimethylnon-2-enal
CID 87291744
4-methoxynon-1-ene
CID 13284925
5-methoxy-7,8-dimethylnon-2-enal
CID 91218827
9-methoxyhexadec-2-enoic acid
CID 163192644
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
(4S)-4-methoxyundecan-1-ol
CID 53329455
dodec-2-enal;(E)-hex-2-enal
CID 159709120
octadecan-8-yl formate
CID 171797323

Frequently Asked Questions

What is the IUPAC name of 5-methoxyheptadec-2-enal?
The IUPAC name of 5-methoxyheptadec-2-enal (CID 91518911) is 5-methoxyheptadec-2-enal.
What is the SMILES notation for 5-methoxyheptadec-2-enal?
The canonical SMILES for 5-methoxyheptadec-2-enal is CCCCCCCCCCCCC(CC=CC=O)OC.
What is the InChIKey of 5-methoxyheptadec-2-enal?
The InChIKey is AWJBQTGGSKJITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-18(20-2)16-13-14-17-19/h13-14,17-18H,3-12,15-16H2,1-2H3.
What are the key properties of 5-methoxyheptadec-2-enal?
5-methoxyheptadec-2-enal has a molecular weight of 282.47 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyheptadec-2-enal is sourced from PubChem (CID 91518911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).