2-(6-pentyloxan-3-yl)prop-2-enal

C13H22O2 — CID 134456986

IUPAC2-(6-pentyloxan-3-yl)prop-2-enal
SMILESC=C(C=O)C1CCC(CCCCC)OC1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-13-8-7-12(10-15-13)11(2)9-14/h9,12-13H,2-8,10H2,1H3
InChIKeyFTTLDRNPNODPEG-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About 2-(6-pentyloxan-3-yl)prop-2-enal

2-(6-pentyloxan-3-yl)prop-2-enal (PubChem CID 134456986) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(6-pentyloxan-3-yl)prop-2-enal.

Molecular Properties

Compound Name2-(6-pentyloxan-3-yl)prop-2-enal
PubChem CID134456986
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(6-pentyloxan-3-yl)prop-2-enal
SMILESC=C(C=O)C1CCC(CCCCC)OC1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-13-8-7-12(10-15-13)11(2)9-14/h9,12-13H,2-8,10H2,1H3
InChIKeyFTTLDRNPNODPEG-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-pentyloxan-3-yl)prop-2-enal?
The IUPAC name of 2-(6-pentyloxan-3-yl)prop-2-enal (CID 134456986) is 2-(6-pentyloxan-3-yl)prop-2-enal.
What is the SMILES notation for 2-(6-pentyloxan-3-yl)prop-2-enal?
The canonical SMILES for 2-(6-pentyloxan-3-yl)prop-2-enal is C=C(C=O)C1CCC(CCCCC)OC1.
What is the InChIKey of 2-(6-pentyloxan-3-yl)prop-2-enal?
The InChIKey is FTTLDRNPNODPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-13-8-7-12(10-15-13)11(2)9-14/h9,12-13H,2-8,10H2,1H3.
What are the key properties of 2-(6-pentyloxan-3-yl)prop-2-enal?
2-(6-pentyloxan-3-yl)prop-2-enal has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pentyloxan-3-yl)prop-2-enal is sourced from PubChem (CID 134456986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).