12-hydroxy-12-methyltridecanal

C14H28O2 — CID 14116364

IUPAC12-hydroxy-12-methyltridecanal
SMILESCC(C)(O)CCCCCCCCCCC=O
InChIInChI=1S/C14H28O2/c1-14(2,16)12-10-8-6-4-3-5-7-9-11-13-15/h13,16H,3-12H2,1-2H3
InChIKeyRQDJPBCFFWJEFJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.86
Rot. Bonds11

About 12-hydroxy-12-methyltridecanal

12-hydroxy-12-methyltridecanal (PubChem CID 14116364) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 12-hydroxy-12-methyltridecanal.

Molecular Properties

Compound Name12-hydroxy-12-methyltridecanal
PubChem CID14116364
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name12-hydroxy-12-methyltridecanal
SMILESCC(C)(O)CCCCCCCCCCC=O
InChIInChI=1S/C14H28O2/c1-14(2,16)12-10-8-6-4-3-5-7-9-11-13-15/h13,16H,3-12H2,1-2H3
InChIKeyRQDJPBCFFWJEFJ-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 12-hydroxy-12-methyltridecanal?
The IUPAC name of 12-hydroxy-12-methyltridecanal (CID 14116364) is 12-hydroxy-12-methyltridecanal.
What is the SMILES notation for 12-hydroxy-12-methyltridecanal?
The canonical SMILES for 12-hydroxy-12-methyltridecanal is CC(C)(O)CCCCCCCCCCC=O.
What is the InChIKey of 12-hydroxy-12-methyltridecanal?
The InChIKey is RQDJPBCFFWJEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-14(2,16)12-10-8-6-4-3-5-7-9-11-13-15/h13,16H,3-12H2,1-2H3.
What are the key properties of 12-hydroxy-12-methyltridecanal?
12-hydroxy-12-methyltridecanal has a molecular weight of 228.38 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-12-methyltridecanal is sourced from PubChem (CID 14116364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).