3-propan-2-yloxyheptanal

C10H20O2 — CID 90280852

IUPAC3-propan-2-yloxyheptanal
SMILESCCCCC(CC=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-10(7-8-11)12-9(2)3/h8-10H,4-7H2,1-3H3
InChIKeyYZECTFRWWVRAFZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds7

About 3-propan-2-yloxyheptanal

3-propan-2-yloxyheptanal (PubChem CID 90280852) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-propan-2-yloxyheptanal.

Molecular Properties

Compound Name3-propan-2-yloxyheptanal
PubChem CID90280852
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-propan-2-yloxyheptanal
SMILESCCCCC(CC=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-10(7-8-11)12-9(2)3/h8-10H,4-7H2,1-3H3
InChIKeyYZECTFRWWVRAFZ-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxydecanal
CID 58437054
(3R)-3-tri(propan-2-yl)silyloxyhexadecanal
CID 16741866
1,2-di(propan-2-yloxy)hexane
CID 71465189
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
3-propylheptanal
CID 12639871
(3S)-3-hydroxyheptanal
CID 15258469
(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
CID 10518344
1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
4-butan-2-yl-3-methoxyoctanal
CID 145134954

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxyheptanal?
The IUPAC name of 3-propan-2-yloxyheptanal (CID 90280852) is 3-propan-2-yloxyheptanal.
What is the SMILES notation for 3-propan-2-yloxyheptanal?
The canonical SMILES for 3-propan-2-yloxyheptanal is CCCCC(CC=O)OC(C)C.
What is the InChIKey of 3-propan-2-yloxyheptanal?
The InChIKey is YZECTFRWWVRAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-10(7-8-11)12-9(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-propan-2-yloxyheptanal?
3-propan-2-yloxyheptanal has a molecular weight of 172.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxyheptanal is sourced from PubChem (CID 90280852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).