(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde

C16H28O2 — CID 57256831

IUPAC(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde
SMILESCCCCCCCCC[C@@]1(C=O)C=C[C@@H](C)CO1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-11-16(14-17)12-10-15(2)13-18-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyZOVWLWUVRUQROX-CVEARBPZSA-N
MW252.40 g/mol
LogP4.29
Rot. Bonds9

About (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde

(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde (PubChem CID 57256831) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde.

Molecular Properties

Compound Name(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde
PubChem CID57256831
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde
SMILESCCCCCCCCC[C@@]1(C=O)C=C[C@@H](C)CO1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-11-16(14-17)12-10-15(2)13-18-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyZOVWLWUVRUQROX-CVEARBPZSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde?
The IUPAC name of (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde (CID 57256831) is (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde.
What is the SMILES notation for (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde?
The canonical SMILES for (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde is CCCCCCCCC[C@@]1(C=O)C=C[C@@H](C)CO1.
What is the InChIKey of (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde?
The InChIKey is ZOVWLWUVRUQROX-CVEARBPZSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-11-16(14-17)12-10-15(2)13-18-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde?
(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde has a molecular weight of 252.40 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde is sourced from PubChem (CID 57256831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).