(E)-9-nitrotetradec-10-enal

C14H25NO3 — CID 89267059

IUPAC(E)-9-nitrotetradec-10-enal
SMILESCCC/C=C/C(CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C14H25NO3/c1-2-3-8-11-14(15(17)18)12-9-6-4-5-7-10-13-16/h8,11,13-14H,2-7,9-10,12H2,1H3/b11-8+
InChIKeyKJUADWIQJKVZRJ-DHZHZOJOSA-N
MW255.36 g/mol
LogP3.92
Rot. Bonds12

About (E)-9-nitrotetradec-10-enal

(E)-9-nitrotetradec-10-enal (PubChem CID 89267059) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-9-nitrotetradec-10-enal.

Molecular Properties

Compound Name(E)-9-nitrotetradec-10-enal
PubChem CID89267059
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(E)-9-nitrotetradec-10-enal
SMILESCCC/C=C/C(CCCCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C14H25NO3/c1-2-3-8-11-14(15(17)18)12-9-6-4-5-7-10-13-16/h8,11,13-14H,2-7,9-10,12H2,1H3/b11-8+
InChIKeyKJUADWIQJKVZRJ-DHZHZOJOSA-N
XLogP3.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-15-nitrodocos-16-enal
CID 89267018
(E)-10-nitrotetradec-8-enal
CID 89267040
methyl (E)-10-nitrooctadec-8-enoate
CID 10617222
(E)-octadec-14-enal
CID 5367669
2,4-dinitropentadec-5-ene
CID 175228521
(10E,12Z)-hexadeca-10,12-dienal
CID 10922550
9-nitrooctadeca-10,12-dienoic acid
CID 91348065
11-nitrosooctadec-12-enal
CID 175313384
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
decanal;decane
CID 157361056
(E)-14-methylhexadec-8-enal
CID 6073809
2-undecylpentadecanedial
CID 91207185

Frequently Asked Questions

What is the IUPAC name of (E)-9-nitrotetradec-10-enal?
The IUPAC name of (E)-9-nitrotetradec-10-enal (CID 89267059) is (E)-9-nitrotetradec-10-enal.
What is the SMILES notation for (E)-9-nitrotetradec-10-enal?
The canonical SMILES for (E)-9-nitrotetradec-10-enal is CCC/C=C/C(CCCCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (E)-9-nitrotetradec-10-enal?
The InChIKey is KJUADWIQJKVZRJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-3-8-11-14(15(17)18)12-9-6-4-5-7-10-13-16/h8,11,13-14H,2-7,9-10,12H2,1H3/b11-8+.
What are the key properties of (E)-9-nitrotetradec-10-enal?
(E)-9-nitrotetradec-10-enal has a molecular weight of 255.36 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-nitrotetradec-10-enal is sourced from PubChem (CID 89267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).