2,2,4,4,7,7,9,9-octamethyldec-5-enal

C18H34O — CID 123537893

IUPAC2,2,4,4,7,7,9,9-octamethyldec-5-enal
SMILESCC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C=O
InChIInChI=1S/C18H34O/c1-15(2,3)12-16(4,5)10-11-17(6,7)13-18(8,9)14-19/h10-11,14H,12-13H2,1-9H3
InChIKeyRMUNYXCAAUHHBS-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.65
Rot. Bonds6

About 2,2,4,4,7,7,9,9-octamethyldec-5-enal

2,2,4,4,7,7,9,9-octamethyldec-5-enal (PubChem CID 123537893) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is 2,2,4,4,7,7,9,9-octamethyldec-5-enal.

Molecular Properties

Compound Name2,2,4,4,7,7,9,9-octamethyldec-5-enal
PubChem CID123537893
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name2,2,4,4,7,7,9,9-octamethyldec-5-enal
SMILESCC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C=O
InChIInChI=1S/C18H34O/c1-15(2,3)12-16(4,5)10-11-17(6,7)13-18(8,9)14-19/h10-11,14H,12-13H2,1-9H3
InChIKeyRMUNYXCAAUHHBS-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4,7,7,9,9-octamethyldec-5-ene
CID 90796396
(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoic acid
CID 88560041
(E)-4,4,6,6-tetramethylhept-2-ene
CID 20870209
4-bromo-2,2,4-trimethylpentanal
CID 88947629
(3Z,8Z)-N-ethyl-N,2,5,5,7,7,10,10,12,12-decamethyltrideca-3,8-dien-2-amine
CID 167093294
2,2,4,4-tetramethyl-5-(methylamino)pentanal
CID 143414769
2-[[(Z)-2,4,4,7,7,9,9-heptamethyldec-5-en-2-yl]amino]ethanol
CID 146601894
methane;prop-1-ene;3,3,5,5-tetramethylhex-1-ene
CID 142214554
4-fluoro-2,2-dimethylbutanal
CID 130704248
ethanol;3-hydroxy-2,2-dimethylpropanal
CID 175112473
4-amino-2,2-dimethylbutanal
CID 54099515
2,2-dimethylpentanedial
CID 15009267

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7,7,9,9-octamethyldec-5-enal?
The IUPAC name of 2,2,4,4,7,7,9,9-octamethyldec-5-enal (CID 123537893) is 2,2,4,4,7,7,9,9-octamethyldec-5-enal.
What is the SMILES notation for 2,2,4,4,7,7,9,9-octamethyldec-5-enal?
The canonical SMILES for 2,2,4,4,7,7,9,9-octamethyldec-5-enal is CC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C=O.
What is the InChIKey of 2,2,4,4,7,7,9,9-octamethyldec-5-enal?
The InChIKey is RMUNYXCAAUHHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O/c1-15(2,3)12-16(4,5)10-11-17(6,7)13-18(8,9)14-19/h10-11,14H,12-13H2,1-9H3.
What are the key properties of 2,2,4,4,7,7,9,9-octamethyldec-5-enal?
2,2,4,4,7,7,9,9-octamethyldec-5-enal has a molecular weight of 266.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7,7,9,9-octamethyldec-5-enal is sourced from PubChem (CID 123537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).