(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal

C15H26O3 — CID 10879663

IUPAC(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)C=O)OC1CCCCO1
InChIInChI=1S/C15H26O3/c1-4-13(3)14(9-8-12(2)11-16)18-15-7-5-6-10-17-15/h4,11-15H,1,5-10H2,2-3H3/t12-,13-,14+,15?/m1/s1
InChIKeyLTYNSYILDHUUIK-JKXDFHQYSA-N
MW254.37 g/mol
LogP3.34
Rot. Bonds8

About (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal

(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal (PubChem CID 10879663) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal.

Molecular Properties

Compound Name(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal
PubChem CID10879663
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)C=O)OC1CCCCO1
InChIInChI=1S/C15H26O3/c1-4-13(3)14(9-8-12(2)11-16)18-15-7-5-6-10-17-15/h4,11-15H,1,5-10H2,2-3H3/t12-,13-,14+,15?/m1/s1
InChIKeyLTYNSYILDHUUIK-JKXDFHQYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal with MolForge

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Launch Full Analysis

Related Compounds

(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
CID 10423922
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
CID 71534368
(4S,5R)-5-(methoxymethoxy)-4-methyloct-7-enal
CID 101879121

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal?
The IUPAC name of (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal (CID 10879663) is (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal.
What is the SMILES notation for (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal?
The canonical SMILES for (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal is C=C[C@@H](C)[C@H](CC[C@@H](C)C=O)OC1CCCCO1.
What is the InChIKey of (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal?
The InChIKey is LTYNSYILDHUUIK-JKXDFHQYSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-13(3)14(9-8-12(2)11-16)18-15-7-5-6-10-17-15/h4,11-15H,1,5-10H2,2-3H3/t12-,13-,14+,15?/m1/s1.
What are the key properties of (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal?
(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal has a molecular weight of 254.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal is sourced from PubChem (CID 10879663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).