2-dodecyl-3-oxopentadecanal

C27H52O2 — CID 91176354

IUPAC2-dodecyl-3-oxopentadecanal
SMILESCCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-28)27(29)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyPJAHONQYDRVXRC-UHFFFAOYSA-N
MW408.71 g/mol
LogP8.99
Rot. Bonds24

About 2-dodecyl-3-oxopentadecanal

2-dodecyl-3-oxopentadecanal (PubChem CID 91176354) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 2-dodecyl-3-oxopentadecanal.

Molecular Properties

Compound Name2-dodecyl-3-oxopentadecanal
PubChem CID91176354
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name2-dodecyl-3-oxopentadecanal
SMILESCCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-28)27(29)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyPJAHONQYDRVXRC-UHFFFAOYSA-N
XLogP8.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 58.99
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonadecyl-3-oxodocosanal
CID 90945652
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
3-oxo-2-propylheptanal
CID 90932849
8-ethenyldocosan-7-one
CID 142765848
9-chlorooctadecan-8-one
CID 54543005
13-pentadecylheptacosane-12,14-dione
CID 141100144
ethyl 2-formylheptanoate
CID 13330717
2-(3-oxobut-1-en-2-yl)undecanal
CID 86086955
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
15-hydroxyoctacosan-14-one
CID 11270216
(11S)-11-hydroxyicosan-10-one
CID 98053519

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-oxopentadecanal?
The IUPAC name of 2-dodecyl-3-oxopentadecanal (CID 91176354) is 2-dodecyl-3-oxopentadecanal.
What is the SMILES notation for 2-dodecyl-3-oxopentadecanal?
The canonical SMILES for 2-dodecyl-3-oxopentadecanal is CCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-3-oxopentadecanal?
The InChIKey is PJAHONQYDRVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-28)27(29)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 2-dodecyl-3-oxopentadecanal?
2-dodecyl-3-oxopentadecanal has a molecular weight of 408.71 g/mol, XLogP of 8.99, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-oxopentadecanal is sourced from PubChem (CID 91176354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).