(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal

C12H20O3 — CID 14805455

IUPAC(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal
SMILESC/C(=C/CCOC1CCCCO1)CC=O
InChIInChI=1S/C12H20O3/c1-11(7-8-13)5-4-10-15-12-6-2-3-9-14-12/h5,8,12H,2-4,6-7,9-10H2,1H3/b11-5-
InChIKeyPHLOVYSXJXPEPE-WZUFQYTHSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal

(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal (PubChem CID 14805455) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal.

Molecular Properties

Compound Name(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal
PubChem CID14805455
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal
SMILESC/C(=C/CCOC1CCCCO1)CC=O
InChIInChI=1S/C12H20O3/c1-11(7-8-13)5-4-10-15-12-6-2-3-9-14-12/h5,8,12H,2-4,6-7,9-10H2,1H3/b11-5-
InChIKeyPHLOVYSXJXPEPE-WZUFQYTHSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal?
The IUPAC name of (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal (CID 14805455) is (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal.
What is the SMILES notation for (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal?
The canonical SMILES for (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal is C/C(=C/CCOC1CCCCO1)CC=O.
What is the InChIKey of (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal?
The InChIKey is PHLOVYSXJXPEPE-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(7-8-13)5-4-10-15-12-6-2-3-9-14-12/h5,8,12H,2-4,6-7,9-10H2,1H3/b11-5-.
What are the key properties of (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal?
(Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-6-(oxan-2-yloxy)hex-3-enal is sourced from PubChem (CID 14805455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).