(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal

C28H52O2 — CID 173379657

IUPAC(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)C(C=O)(C(C)C)C(C)C
InChIInChI=1S/C28H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)28(24-29,25(2)3)26(4)5/h13-14,24-26H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyIBLQRXOZVCSDOD-YPKPFQOOSA-N
MW420.72 g/mol
LogP8.87
Rot. Bonds21

About (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal

(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal (PubChem CID 173379657) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal.

Molecular Properties

Compound Name(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
PubChem CID173379657
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)C(C=O)(C(C)C)C(C)C
InChIInChI=1S/C28H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)28(24-29,25(2)3)26(4)5/h13-14,24-26H,6-12,15-23H2,1-5H3/b14-13-
InChIKeyIBLQRXOZVCSDOD-YPKPFQOOSA-N
XLogP8.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 58.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
CID 174641729
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
CID 175186248
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
(Z)-tricos-15-enamide
CID 155109212
heptacos-7-enoic acid
CID 169277112

Frequently Asked Questions

What is the IUPAC name of (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal?
The IUPAC name of (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal (CID 173379657) is (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal.
What is the SMILES notation for (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal?
The canonical SMILES for (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal is CCCCCCCC/C=C\CCCCCCCCCC(=O)C(C=O)(C(C)C)C(C)C.
What is the InChIKey of (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal?
The InChIKey is IBLQRXOZVCSDOD-YPKPFQOOSA-N. The full InChI is InChI=1S/C28H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)28(24-29,25(2)3)26(4)5/h13-14,24-26H,6-12,15-23H2,1-5H3/b14-13-.
What are the key properties of (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal?
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal has a molecular weight of 420.72 g/mol, XLogP of 8.87, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal is sourced from PubChem (CID 173379657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).