(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal

C18H34O3 — CID 86717738

IUPAC(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal
SMILESC[C@@H](CCC=O)CCCCCCCCOC1CCCCO1
InChIInChI=1S/C18H34O3/c1-17(12-10-14-19)11-6-4-2-3-5-8-15-20-18-13-7-9-16-21-18/h14,17-18H,2-13,15-16H2,1H3/t17-,18?/m1/s1
InChIKeySOWZQTJLTNBFPQ-QNSVNVJESA-N
MW298.47 g/mol
LogP4.88
Rot. Bonds13

About (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal

(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal (PubChem CID 86717738) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal.

Molecular Properties

Compound Name(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal
PubChem CID86717738
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal
SMILESC[C@@H](CCC=O)CCCCCCCCOC1CCCCO1
InChIInChI=1S/C18H34O3/c1-17(12-10-14-19)11-6-4-2-3-5-8-15-20-18-13-7-9-16-21-18/h14,17-18H,2-13,15-16H2,1H3/t17-,18?/m1/s1
InChIKeySOWZQTJLTNBFPQ-QNSVNVJESA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal?
The IUPAC name of (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal (CID 86717738) is (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal.
What is the SMILES notation for (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal?
The canonical SMILES for (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal is C[C@@H](CCC=O)CCCCCCCCOC1CCCCO1.
What is the InChIKey of (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal?
The InChIKey is SOWZQTJLTNBFPQ-QNSVNVJESA-N. The full InChI is InChI=1S/C18H34O3/c1-17(12-10-14-19)11-6-4-2-3-5-8-15-20-18-13-7-9-16-21-18/h14,17-18H,2-13,15-16H2,1H3/t17-,18?/m1/s1.
What are the key properties of (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal?
(4R)-4-methyl-12-(oxan-2-yloxy)dodecanal has a molecular weight of 298.47 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-12-(oxan-2-yloxy)dodecanal is sourced from PubChem (CID 86717738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).