3-hydroxy-12-methyltridecanal

C14H28O2 — CID 173404297

IUPAC3-hydroxy-12-methyltridecanal
SMILESCC(C)CCCCCCCCC(O)CC=O
InChIInChI=1S/C14H28O2/c1-13(2)9-7-5-3-4-6-8-10-14(16)11-12-15/h12-14,16H,3-11H2,1-2H3
InChIKeyRKHPDPANVJWIOG-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.71
Rot. Bonds11

About 3-hydroxy-12-methyltridecanal

3-hydroxy-12-methyltridecanal (PubChem CID 173404297) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-hydroxy-12-methyltridecanal.

Molecular Properties

Compound Name3-hydroxy-12-methyltridecanal
PubChem CID173404297
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-hydroxy-12-methyltridecanal
SMILESCC(C)CCCCCCCCC(O)CC=O
InChIInChI=1S/C14H28O2/c1-13(2)9-7-5-3-4-6-8-10-14(16)11-12-15/h12-14,16H,3-11H2,1-2H3
InChIKeyRKHPDPANVJWIOG-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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 3-hydroxy-12-methyltridecanal?
The IUPAC name of 3-hydroxy-12-methyltridecanal (CID 173404297) is 3-hydroxy-12-methyltridecanal.
What is the SMILES notation for 3-hydroxy-12-methyltridecanal?
The canonical SMILES for 3-hydroxy-12-methyltridecanal is CC(C)CCCCCCCCC(O)CC=O.
What is the InChIKey of 3-hydroxy-12-methyltridecanal?
The InChIKey is RKHPDPANVJWIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-13(2)9-7-5-3-4-6-8-10-14(16)11-12-15/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 3-hydroxy-12-methyltridecanal?
3-hydroxy-12-methyltridecanal has a molecular weight of 228.38 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-12-methyltridecanal is sourced from PubChem (CID 173404297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).