2-pentylideneoctanal

C13H24O — CID 57053473

IUPAC2-pentylideneoctanal
SMILESCCCCC=C(C=O)CCCCCC
InChIInChI=1S/C13H24O/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h10,12H,3-9,11H2,1-2H3
InChIKeyWUMHTWJKXZSQHI-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.27
Rot. Bonds9

About 2-pentylideneoctanal

2-pentylideneoctanal (PubChem CID 57053473) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2-pentylideneoctanal.

Molecular Properties

Compound Name2-pentylideneoctanal
PubChem CID57053473
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2-pentylideneoctanal
SMILESCCCCC=C(C=O)CCCCCC
InChIInChI=1S/C13H24O/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h10,12H,3-9,11H2,1-2H3
InChIKeyWUMHTWJKXZSQHI-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.27
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
2-octylundec-2-enal;pent-2-enal
CID 173412811
2-heptyldodec-2-enal;hex-2-enal
CID 88679178
2-(2-chloroethyl)tricos-2-enal
CID 175199289
8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
CID 73110484
(Z)-2-decyl-3-deuteriotetradec-2-enal
CID 102241352
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
ethane;(Z)-6-(2-methylprop-1-enyl)undec-5-ene
CID 176571017
2-formyldec-2-enoic acid
CID 175590598
formic acid;henicosane-7,12-dione
CID 175044766

Frequently Asked Questions

What is the IUPAC name of 2-pentylideneoctanal?
The IUPAC name of 2-pentylideneoctanal (CID 57053473) is 2-pentylideneoctanal.
What is the SMILES notation for 2-pentylideneoctanal?
The canonical SMILES for 2-pentylideneoctanal is CCCCC=C(C=O)CCCCCC.
What is the InChIKey of 2-pentylideneoctanal?
The InChIKey is WUMHTWJKXZSQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 2-pentylideneoctanal?
2-pentylideneoctanal has a molecular weight of 196.33 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylideneoctanal is sourced from PubChem (CID 57053473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).