2,2-di(propan-2-yl)pentanal

C11H22O — CID 90416736

IUPAC2,2-di(propan-2-yl)pentanal
SMILESCCCC(C=O)(C(C)C)C(C)C
InChIInChI=1S/C11H22O/c1-6-7-11(8-12,9(2)3)10(4)5/h8-10H,6-7H2,1-5H3
InChIKeyCEICKWSFPAEFCR-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.28
Rot. Bonds5

About 2,2-di(propan-2-yl)pentanal

2,2-di(propan-2-yl)pentanal (PubChem CID 90416736) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)pentanal.

Molecular Properties

Compound Name2,2-di(propan-2-yl)pentanal
PubChem CID90416736
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2,2-di(propan-2-yl)pentanal
SMILESCCCC(C=O)(C(C)C)C(C)C
InChIInChI=1S/C11H22O/c1-6-7-11(8-12,9(2)3)10(4)5/h8-10H,6-7H2,1-5H3
InChIKeyCEICKWSFPAEFCR-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-propylpentanal
CID 12587446
2-methyl-2-propylpropanedial
CID 87392571
2-methyl-2-phosphanylpentanal
CID 145198471
(2-methyl-2-propan-2-ylpentyl) formate
CID 87469777
2-(hydroxymethyl)-2-propylpentanal
CID 90738055
2-[[ethyl(propan-2-yl)amino]methyl]-2-methylpentanal
CID 62278096
2-chloro-2-(chloromethyl)pentanal
CID 13096302
2-[formyl(propan-2-yl)amino]-2-methylpentanoic acid
CID 63704841
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
2,2-dibutylpropanedial
CID 15324202
(3S)-3-ethyl-2,3-dimethylhexane
CID 158040075
(3S)-3-fluoro-2,3-dimethylhexane
CID 169026252

Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)pentanal?
The IUPAC name of 2,2-di(propan-2-yl)pentanal (CID 90416736) is 2,2-di(propan-2-yl)pentanal.
What is the SMILES notation for 2,2-di(propan-2-yl)pentanal?
The canonical SMILES for 2,2-di(propan-2-yl)pentanal is CCCC(C=O)(C(C)C)C(C)C.
What is the InChIKey of 2,2-di(propan-2-yl)pentanal?
The InChIKey is CEICKWSFPAEFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-6-7-11(8-12,9(2)3)10(4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 2,2-di(propan-2-yl)pentanal?
2,2-di(propan-2-yl)pentanal has a molecular weight of 170.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)pentanal is sourced from PubChem (CID 90416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).