3-ethoxy-2-propylheptanal

C12H24O2 — CID 172914378

IUPAC3-ethoxy-2-propylheptanal
SMILESCCCCC(OCC)C(C=O)CCC
InChIInChI=1S/C12H24O2/c1-4-7-9-12(14-6-3)11(10-13)8-5-2/h10-12H,4-9H2,1-3H3
InChIKeyWEMCDWFXQHPBSQ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds9

About 3-ethoxy-2-propylheptanal

3-ethoxy-2-propylheptanal (PubChem CID 172914378) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-ethoxy-2-propylheptanal.

Molecular Properties

Compound Name3-ethoxy-2-propylheptanal
PubChem CID172914378
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-ethoxy-2-propylheptanal
SMILESCCCCC(OCC)C(C=O)CCC
InChIInChI=1S/C12H24O2/c1-4-7-9-12(14-6-3)11(10-13)8-5-2/h10-12H,4-9H2,1-3H3
InChIKeyWEMCDWFXQHPBSQ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.20
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

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
6-Methoxy-2,6-dimethyloctanal
CID 24755581
3,7-Dimethyl-7-ethoxyoctanal
CID 160707
3-Hydroxy-2-propylheptanal
CID 15474722
1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
CID 66825054
4-Ethoxy-6,10-dimethylundecan-2-one
CID 13901448
2-(2'-Ethyl-3'-oxopropyl)tetrahydrofuran
CID 129804334
(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one
CID 135068951
(2S,3S)-2-butyl-3-hydroxyheptanal
CID 139263531
(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
CID 139263532
3-Pentyloxy-2-propylheptanal
CID 172914395
3-Methoxy-5,7,7-trimethyloctanal
CID 221562

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-propylheptanal?
The IUPAC name of 3-ethoxy-2-propylheptanal (CID 172914378) is 3-ethoxy-2-propylheptanal.
What is the SMILES notation for 3-ethoxy-2-propylheptanal?
The canonical SMILES for 3-ethoxy-2-propylheptanal is CCCCC(OCC)C(C=O)CCC.
What is the InChIKey of 3-ethoxy-2-propylheptanal?
The InChIKey is WEMCDWFXQHPBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-7-9-12(14-6-3)11(10-13)8-5-2/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-ethoxy-2-propylheptanal?
3-ethoxy-2-propylheptanal has a molecular weight of 200.32 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-propylheptanal is sourced from PubChem (CID 172914378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).