3-hydroxy-4,4-dimethyl-9-methylideneundecanal

C14H26O2 — CID 57259324

IUPAC3-hydroxy-4,4-dimethyl-9-methylideneundecanal
SMILESC=C(CC)CCCCC(C)(C)C(O)CC=O
InChIInChI=1S/C14H26O2/c1-5-12(2)8-6-7-10-14(3,4)13(16)9-11-15/h11,13,16H,2,5-10H2,1,3-4H3
InChIKeyXWEVHFJFIDRSHC-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.49
Rot. Bonds9

About 3-hydroxy-4,4-dimethyl-9-methylideneundecanal

3-hydroxy-4,4-dimethyl-9-methylideneundecanal (PubChem CID 57259324) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-9-methylideneundecanal.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-9-methylideneundecanal
PubChem CID57259324
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-hydroxy-4,4-dimethyl-9-methylideneundecanal
SMILESC=C(CC)CCCCC(C)(C)C(O)CC=O
InChIInChI=1S/C14H26O2/c1-5-12(2)8-6-7-10-14(3,4)13(16)9-11-15/h11,13,16H,2,5-10H2,1,3-4H3
InChIKeyXWEVHFJFIDRSHC-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethyl-9-methylideneundecanal?
The IUPAC name of 3-hydroxy-4,4-dimethyl-9-methylideneundecanal (CID 57259324) is 3-hydroxy-4,4-dimethyl-9-methylideneundecanal.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-9-methylideneundecanal?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-9-methylideneundecanal is C=C(CC)CCCCC(C)(C)C(O)CC=O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-9-methylideneundecanal?
The InChIKey is XWEVHFJFIDRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-12(2)8-6-7-10-14(3,4)13(16)9-11-15/h11,13,16H,2,5-10H2,1,3-4H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-9-methylideneundecanal?
3-hydroxy-4,4-dimethyl-9-methylideneundecanal has a molecular weight of 226.36 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-9-methylideneundecanal is sourced from PubChem (CID 57259324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).