2-(2-oxopropyl)heptanal

C10H18O2 — CID 10442122

IUPAC2-(2-oxopropyl)heptanal
SMILESCCCCCC(C=O)CC(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-10(8-11)7-9(2)12/h8,10H,3-7H2,1-2H3
InChIKeyPBTLDEUIPWEXGH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.36
Rot. Bonds7

About 2-(2-oxopropyl)heptanal

2-(2-oxopropyl)heptanal (PubChem CID 10442122) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(2-oxopropyl)heptanal.

Molecular Properties

Compound Name2-(2-oxopropyl)heptanal
PubChem CID10442122
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(2-oxopropyl)heptanal
SMILESCCCCCC(C=O)CC(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-10(8-11)7-9(2)12/h8,10H,3-7H2,1-2H3
InChIKeyPBTLDEUIPWEXGH-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.36
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'}

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Related Compounds

2-ethylheptadecanal
CID 18629573
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
2-(2-aminoethyl)heptanal
CID 163417417
2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
4-bromononan-2-one
CID 86211202
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
2-(6-chlorohexyl)dodecanal
CID 175197438
2-prop-2-enyloctadecanal
CID 173235739
2-undecylpentadecanedial
CID 91207185
2-(2-chloroethyl)decanal
CID 175197412
2-ethylhexanal;tantalum
CID 87424385

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropyl)heptanal?
The IUPAC name of 2-(2-oxopropyl)heptanal (CID 10442122) is 2-(2-oxopropyl)heptanal.
What is the SMILES notation for 2-(2-oxopropyl)heptanal?
The canonical SMILES for 2-(2-oxopropyl)heptanal is CCCCCC(C=O)CC(C)=O.
What is the InChIKey of 2-(2-oxopropyl)heptanal?
The InChIKey is PBTLDEUIPWEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-10(8-11)7-9(2)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-(2-oxopropyl)heptanal?
2-(2-oxopropyl)heptanal has a molecular weight of 170.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropyl)heptanal is sourced from PubChem (CID 10442122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).