9-heptoxy-9-methylhenicosane

C29H60O — CID 91127088

IUPAC9-heptoxy-9-methylhenicosane
SMILESCCCCCCCCCCCCC(C)(CCCCCCCC)OCCCCCCC
InChIInChI=1S/C29H60O/c1-5-8-11-14-16-17-18-19-21-24-27-29(4,26-23-20-15-12-9-6-2)30-28-25-22-13-10-7-3/h5-28H2,1-4H3
InChIKeyDIKZZGUKVMINLE-UHFFFAOYSA-N
MW424.80 g/mol
LogP10.79
Rot. Bonds25

About 9-heptoxy-9-methylhenicosane

9-heptoxy-9-methylhenicosane (PubChem CID 91127088) has the molecular formula C29H60O and a molecular weight of 424.80 g/mol. Its IUPAC name is 9-heptoxy-9-methylhenicosane.

Molecular Properties

Compound Name9-heptoxy-9-methylhenicosane
PubChem CID91127088
Molecular FormulaC29H60O
Molecular Weight424.80 g/mol
Exact Mass424.46
IUPAC Name9-heptoxy-9-methylhenicosane
SMILESCCCCCCCCCCCCC(C)(CCCCCCCC)OCCCCCCC
InChIInChI=1S/C29H60O/c1-5-8-11-14-16-17-18-19-21-24-27-29(4,26-23-20-15-12-9-6-2)30-28-25-22-13-10-7-3/h5-28H2,1-4H3
InChIKeyDIKZZGUKVMINLE-UHFFFAOYSA-N
XLogP10.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-heptoxy-9-methylhenicosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-(10-fluorodecoxy)-16-methylhentriacontane
CID 139714709
2-dodecoxy-2-methyltetradecane
CID 158074564
1-decoxydecane-1,1-diamine
CID 87410137
10-decoxy-10-nonylnonadecane
CID 150430521
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
3-(1-amino-2-methylnonan-2-yl)oxypropan-1-ol
CID 103377362
2-[2-(5-methylundecan-5-yloxy)ethoxy]ethanol
CID 166943275
2-decoxy-2-methylbutan-1-ol
CID 152517276
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
CID 150886508
7-methyl-1-[(2-methylpropan-2-yl)oxy]-7-(2-methylpropoxy)undecane
CID 173202051
4,4-dipentoxytridecane
CID 150402661
CID 177243868
CID 177243868

Frequently Asked Questions

What is the IUPAC name of 9-heptoxy-9-methylhenicosane?
The IUPAC name of 9-heptoxy-9-methylhenicosane (CID 91127088) is 9-heptoxy-9-methylhenicosane.
What is the SMILES notation for 9-heptoxy-9-methylhenicosane?
The canonical SMILES for 9-heptoxy-9-methylhenicosane is CCCCCCCCCCCCC(C)(CCCCCCCC)OCCCCCCC.
What is the InChIKey of 9-heptoxy-9-methylhenicosane?
The InChIKey is DIKZZGUKVMINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O/c1-5-8-11-14-16-17-18-19-21-24-27-29(4,26-23-20-15-12-9-6-2)30-28-25-22-13-10-7-3/h5-28H2,1-4H3.
What are the key properties of 9-heptoxy-9-methylhenicosane?
9-heptoxy-9-methylhenicosane has a molecular weight of 424.80 g/mol, XLogP of 10.79, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptoxy-9-methylhenicosane is sourced from PubChem (CID 91127088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).