(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal

C15H26O3 — CID 11172840

IUPAC(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)CCOC1CCCCO1
InChIInChI=1S/C15H26O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,12-13,15H,3-6,8-11H2,1-2H3/b14-7+/t13-,15?/m1/s1
InChIKeyQKRUGVBUADUJKT-STZNCYHISA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds8

About (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal

(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal (PubChem CID 11172840) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal.

Molecular Properties

Compound Name(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
PubChem CID11172840
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)CCOC1CCCCO1
InChIInChI=1S/C15H26O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,12-13,15H,3-6,8-11H2,1-2H3/b14-7+/t13-,15?/m1/s1
InChIKeyQKRUGVBUADUJKT-STZNCYHISA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
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 (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal?
The IUPAC name of (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal (CID 11172840) is (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal.
What is the SMILES notation for (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal?
The canonical SMILES for (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal is C/C(C=O)=C\CC[C@@H](C)CCOC1CCCCO1.
What is the InChIKey of (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal?
The InChIKey is QKRUGVBUADUJKT-STZNCYHISA-N. The full InChI is InChI=1S/C15H26O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,12-13,15H,3-6,8-11H2,1-2H3/b14-7+/t13-,15?/m1/s1.
What are the key properties of (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal?
(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal has a molecular weight of 254.37 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal is sourced from PubChem (CID 11172840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).