(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde

C16H28O2 — CID 151361847

IUPAC(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde
SMILESCCCCCCCCC[C@@H]1OC[C@@H](C)C=C1C=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-16-15(12-17)11-14(2)13-18-16/h11-12,14,16H,3-10,13H2,1-2H3/t14-,16-/m0/s1
InChIKeyOOQCPBNPRBKOLA-HOCLYGCPSA-N
MW252.40 g/mol
LogP4.29
Rot. Bonds9

About (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde

(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde (PubChem CID 151361847) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde.

Molecular Properties

Compound Name(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde
PubChem CID151361847
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde
SMILESCCCCCCCCC[C@@H]1OC[C@@H](C)C=C1C=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-16-15(12-17)11-14(2)13-18-16/h11-12,14,16H,3-10,13H2,1-2H3/t14-,16-/m0/s1
InChIKeyOOQCPBNPRBKOLA-HOCLYGCPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde?
The IUPAC name of (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde (CID 151361847) is (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde.
What is the SMILES notation for (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde?
The canonical SMILES for (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde is CCCCCCCCC[C@@H]1OC[C@@H](C)C=C1C=O.
What is the InChIKey of (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde?
The InChIKey is OOQCPBNPRBKOLA-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-16-15(12-17)11-14(2)13-18-16/h11-12,14,16H,3-10,13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde?
(3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-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 (3S,6S)-3-methyl-6-nonyl-3,6-dihydro-2H-pyran-5-carbaldehyde is sourced from PubChem (CID 151361847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).