(E)-3-(4-methyloxan-4-yl)prop-2-enal

C9H14O2 — CID 131240690

IUPAC(E)-3-(4-methyloxan-4-yl)prop-2-enal
SMILESCC1(/C=C/C=O)CCOCC1
InChIInChI=1S/C9H14O2/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3,6H,4-5,7-8H2,1H3/b3-2+
InChIKeyKSFCRVXHQRLFOB-NSCUHMNNSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About (E)-3-(4-methyloxan-4-yl)prop-2-enal

(E)-3-(4-methyloxan-4-yl)prop-2-enal (PubChem CID 131240690) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-3-(4-methyloxan-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-methyloxan-4-yl)prop-2-enal
PubChem CID131240690
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-3-(4-methyloxan-4-yl)prop-2-enal
SMILESCC1(/C=C/C=O)CCOCC1
InChIInChI=1S/C9H14O2/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3,6H,4-5,7-8H2,1H3/b3-2+
InChIKeyKSFCRVXHQRLFOB-NSCUHMNNSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyloxan-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(4-methyloxan-4-yl)prop-2-enal (CID 131240690) is (E)-3-(4-methyloxan-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-methyloxan-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(4-methyloxan-4-yl)prop-2-enal is CC1(/C=C/C=O)CCOCC1.
What is the InChIKey of (E)-3-(4-methyloxan-4-yl)prop-2-enal?
The InChIKey is KSFCRVXHQRLFOB-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(3-2-6-10)4-7-11-8-5-9/h2-3,6H,4-5,7-8H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-methyloxan-4-yl)prop-2-enal?
(E)-3-(4-methyloxan-4-yl)prop-2-enal has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyloxan-4-yl)prop-2-enal is sourced from PubChem (CID 131240690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).