(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal

C12H20O3 — CID 11820495

IUPAC(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal
SMILESC/C(C=O)=C(\C)CCOC1CCCCO1
InChIInChI=1S/C12H20O3/c1-10(11(2)9-13)6-8-15-12-5-3-4-7-14-12/h9,12H,3-8H2,1-2H3/b11-10-
InChIKeyHYKQYCPJSAQRSP-KHPPLWFESA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal

(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal (PubChem CID 11820495) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal
PubChem CID11820495
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal
SMILESC/C(C=O)=C(\C)CCOC1CCCCO1
InChIInChI=1S/C12H20O3/c1-10(11(2)9-13)6-8-15-12-5-3-4-7-14-12/h9,12H,3-8H2,1-2H3/b11-10-
InChIKeyHYKQYCPJSAQRSP-KHPPLWFESA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal?
The IUPAC name of (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal (CID 11820495) is (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal.
What is the SMILES notation for (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal?
The canonical SMILES for (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal is C/C(C=O)=C(\C)CCOC1CCCCO1.
What is the InChIKey of (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal?
The InChIKey is HYKQYCPJSAQRSP-KHPPLWFESA-N. The full InChI is InChI=1S/C12H20O3/c1-10(11(2)9-13)6-8-15-12-5-3-4-7-14-12/h9,12H,3-8H2,1-2H3/b11-10-.
What are the key properties of (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal?
(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal is sourced from PubChem (CID 11820495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).