7,8-dihexylicosane

C32H66 — CID 21490611

IUPAC7,8-dihexylicosane
SMILESCCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCC
InChIInChI=1S/C32H66/c1-5-9-13-17-18-19-20-21-22-26-30-32(29-25-16-12-8-4)31(27-23-14-10-6-2)28-24-15-11-7-3/h31-32H,5-30H2,1-4H3
InChIKeyKOXJADXIBCMBDN-UHFFFAOYSA-N
MW450.88 g/mol
LogP12.44
Rot. Bonds27

About 7,8-dihexylicosane

7,8-dihexylicosane (PubChem CID 21490611) has the molecular formula C32H66 and a molecular weight of 450.88 g/mol. Its IUPAC name is 7,8-dihexylicosane.

Molecular Properties

Compound Name7,8-dihexylicosane
PubChem CID21490611
Molecular FormulaC32H66
Molecular Weight450.88 g/mol
Exact Mass450.52
IUPAC Name7,8-dihexylicosane
SMILESCCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCC
InChIInChI=1S/C32H66/c1-5-9-13-17-18-19-20-21-22-26-30-32(29-25-16-12-8-4)31(27-23-14-10-6-2)28-24-15-11-7-3/h31-32H,5-30H2,1-4H3
InChIKeyKOXJADXIBCMBDN-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-dioctylhexacosane
CID 21470284
8,9-dibutylhexadecane
CID 530025
8-hexyl-7-propyltriacontane
CID 21490607
4,5-dipropyltetradecane
CID 21490606
7,8-dipropyltetradecane
CID 530307
6-ethyl-7-pentyltetradecane
CID 123140274
19-heptadecan-3-ylnonatriacontane
CID 57212477
6,7-dipropyldodecane
CID 529940
2-methyl-10,11-bis(8-methylnonyl)docosane
CID 173154476
5-butyl-6-ethyldodecane
CID 529932
9,10-diethyloctadecane
CID 530164
11-octadecan-9-yl-10,12-dioctylhenicosane
CID 91046537

Frequently Asked Questions

What is the IUPAC name of 7,8-dihexylicosane?
The IUPAC name of 7,8-dihexylicosane (CID 21490611) is 7,8-dihexylicosane.
What is the SMILES notation for 7,8-dihexylicosane?
The canonical SMILES for 7,8-dihexylicosane is CCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCC.
What is the InChIKey of 7,8-dihexylicosane?
The InChIKey is KOXJADXIBCMBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66/c1-5-9-13-17-18-19-20-21-22-26-30-32(29-25-16-12-8-4)31(27-23-14-10-6-2)28-24-15-11-7-3/h31-32H,5-30H2,1-4H3.
What are the key properties of 7,8-dihexylicosane?
7,8-dihexylicosane has a molecular weight of 450.88 g/mol, XLogP of 12.44, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihexylicosane is sourced from PubChem (CID 21490611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).