(E)-2-propyltridec-4-enal

C16H30O — CID 118354645

IUPAC(E)-2-propyltridec-4-enal
SMILESCCCCCCCC/C=C/CC(C=O)CCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-14-16(15-17)13-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3/b12-11+
InChIKeyVIRZEUYNTISCBB-VAWYXSNFSA-N
MW238.41 g/mol
LogP5.30
Rot. Bonds12

About (E)-2-propyltridec-4-enal

(E)-2-propyltridec-4-enal (PubChem CID 118354645) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is (E)-2-propyltridec-4-enal.

Molecular Properties

Compound Name(E)-2-propyltridec-4-enal
PubChem CID118354645
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name(E)-2-propyltridec-4-enal
SMILESCCCCCCCC/C=C/CC(C=O)CCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-14-16(15-17)13-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3/b12-11+
InChIKeyVIRZEUYNTISCBB-VAWYXSNFSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
CID 144573528
6-propylhexadec-8-ene
CID 174779500
(E)-12-propylhexacos-9-ene
CID 173194429
[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
CID 144573475
(5E,8E)-2-ethyltetradeca-5,8-dienal
CID 118354605
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
(Z)-tricos-11-ene
CID 5356790

Frequently Asked Questions

What is the IUPAC name of (E)-2-propyltridec-4-enal?
The IUPAC name of (E)-2-propyltridec-4-enal (CID 118354645) is (E)-2-propyltridec-4-enal.
What is the SMILES notation for (E)-2-propyltridec-4-enal?
The canonical SMILES for (E)-2-propyltridec-4-enal is CCCCCCCC/C=C/CC(C=O)CCC.
What is the InChIKey of (E)-2-propyltridec-4-enal?
The InChIKey is VIRZEUYNTISCBB-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-14-16(15-17)13-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3/b12-11+.
What are the key properties of (E)-2-propyltridec-4-enal?
(E)-2-propyltridec-4-enal has a molecular weight of 238.41 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propyltridec-4-enal is sourced from PubChem (CID 118354645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).