7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal

C17H34O3 — CID 58097527

IUPAC7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal
SMILESCOC(C)(C)CCCCC(O)CCCCC(C)(C)C=O
InChIInChI=1S/C17H34O3/c1-16(2,14-18)12-8-6-10-15(19)11-7-9-13-17(3,4)20-5/h14-15,19H,6-13H2,1-5H3
InChIKeyOVLAUUPLFOVKLM-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.12
Rot. Bonds12

About 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal

7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal (PubChem CID 58097527) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal.

Molecular Properties

Compound Name7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal
PubChem CID58097527
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal
SMILESCOC(C)(C)CCCCC(O)CCCCC(C)(C)C=O
InChIInChI=1S/C17H34O3/c1-16(2,14-18)12-8-6-10-15(19)11-7-9-13-17(3,4)20-5/h14-15,19H,6-13H2,1-5H3
InChIKeyOVLAUUPLFOVKLM-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
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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Related Compounds

6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
10-methoxy-2,2,10-trimethylundecane-1,6-diol
CID 88879135
10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
5-[(3-methoxy-3-methylbutyl)amino]pentan-2-ol
CID 106122501
methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
CID 58937928
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
7-bromo-2-methoxy-2,8-dimethylnonane
CID 103037609
7-methoxy-7-methyloctan-1-ol
CID 175444354
2,14-dimethylpentadecane-2,8,14-triol
CID 88582277
7-methoxy-7-methyloct-1-en-4-ol
CID 103035568
2,2-dimethyloctanedial
CID 101002549

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal?
The IUPAC name of 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal (CID 58097527) is 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal.
What is the SMILES notation for 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal?
The canonical SMILES for 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal is COC(C)(C)CCCCC(O)CCCCC(C)(C)C=O.
What is the InChIKey of 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal?
The InChIKey is OVLAUUPLFOVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-16(2,14-18)12-8-6-10-15(19)11-7-9-13-17(3,4)20-5/h14-15,19H,6-13H2,1-5H3.
What are the key properties of 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal?
7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal has a molecular weight of 286.46 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal is sourced from PubChem (CID 58097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).