3-pentoxy-2-propylheptanal

C15H30O2 — CID 172914395

IUPAC3-pentoxy-2-propylheptanal
SMILESCCCCCOC(CCCC)C(C=O)CCC
InChIInChI=1S/C15H30O2/c1-4-7-9-12-17-15(11-8-5-2)14(13-16)10-6-3/h13-15H,4-12H2,1-3H3
InChIKeyFQKQXUYZNRCELC-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.37
Rot. Bonds12

About 3-pentoxy-2-propylheptanal

3-pentoxy-2-propylheptanal (PubChem CID 172914395) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3-pentoxy-2-propylheptanal.

Molecular Properties

Compound Name3-pentoxy-2-propylheptanal
PubChem CID172914395
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3-pentoxy-2-propylheptanal
SMILESCCCCCOC(CCCC)C(C=O)CCC
InChIInChI=1S/C15H30O2/c1-4-7-9-12-17-15(11-8-5-2)14(13-16)10-6-3/h13-15H,4-12H2,1-3H3
InChIKeyFQKQXUYZNRCELC-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.37
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-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-Ethoxy-2-propylheptanal
CID 172914378
3-Methoxy-5,7,7-trimethyloctanal
CID 221562

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-2-propylheptanal?
The IUPAC name of 3-pentoxy-2-propylheptanal (CID 172914395) is 3-pentoxy-2-propylheptanal.
What is the SMILES notation for 3-pentoxy-2-propylheptanal?
The canonical SMILES for 3-pentoxy-2-propylheptanal is CCCCCOC(CCCC)C(C=O)CCC.
What is the InChIKey of 3-pentoxy-2-propylheptanal?
The InChIKey is FQKQXUYZNRCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-7-9-12-17-15(11-8-5-2)14(13-16)10-6-3/h13-15H,4-12H2,1-3H3.
What are the key properties of 3-pentoxy-2-propylheptanal?
3-pentoxy-2-propylheptanal has a molecular weight of 242.40 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-2-propylheptanal is sourced from PubChem (CID 172914395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).