2-pentoxyheptanal

C12H24O2 — CID 57086704

IUPAC2-pentoxyheptanal
SMILESCCCCCOC(C=O)CCCCC
InChIInChI=1S/C12H24O2/c1-3-5-7-9-12(11-13)14-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyVTPMLJUEBVQPEB-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.34
Rot. Bonds10

About 2-pentoxyheptanal

2-pentoxyheptanal (PubChem CID 57086704) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2-pentoxyheptanal.

Molecular Properties

Compound Name2-pentoxyheptanal
PubChem CID57086704
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2-pentoxyheptanal
SMILESCCCCCOC(C=O)CCCCC
InChIInChI=1S/C12H24O2/c1-3-5-7-9-12(11-13)14-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyVTPMLJUEBVQPEB-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 2-pentoxyheptanal?
The IUPAC name of 2-pentoxyheptanal (CID 57086704) is 2-pentoxyheptanal.
What is the SMILES notation for 2-pentoxyheptanal?
The canonical SMILES for 2-pentoxyheptanal is CCCCCOC(C=O)CCCCC.
What is the InChIKey of 2-pentoxyheptanal?
The InChIKey is VTPMLJUEBVQPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-7-9-12(11-13)14-10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-pentoxyheptanal?
2-pentoxyheptanal has a molecular weight of 200.32 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxyheptanal is sourced from PubChem (CID 57086704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).