8-hexyl-7-propyltriacontane

C39H80 — CID 21490607

IUPAC8-hexyl-7-propyltriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(CCC)CCCCCC
InChIInChI=1S/C39H80/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-37-39(36-32-14-11-7-3)38(34-8-4)35-31-13-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyMGQQNIMZCWNDBE-UHFFFAOYSA-N
MW549.07 g/mol
LogP15.17
Rot. Bonds34

About 8-hexyl-7-propyltriacontane

8-hexyl-7-propyltriacontane (PubChem CID 21490607) has the molecular formula C39H80 and a molecular weight of 549.07 g/mol. Its IUPAC name is 8-hexyl-7-propyltriacontane.

Molecular Properties

Compound Name8-hexyl-7-propyltriacontane
PubChem CID21490607
Molecular FormulaC39H80
Molecular Weight549.07 g/mol
Exact Mass548.63
IUPAC Name8-hexyl-7-propyltriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(CCC)CCCCCC
InChIInChI=1S/C39H80/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-37-39(36-32-14-11-7-3)38(34-8-4)35-31-13-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyMGQQNIMZCWNDBE-UHFFFAOYSA-N
XLogP15.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-hexyl-7-propyltriacontane 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

4,5-dipropyltetradecane
CID 21490606
7,8-dipropyltetradecane
CID 530307
6,7-dipropyldodecane
CID 529940
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284
7-ethyl-6-propyltridecane
CID 530352
8,9-dibutylhexadecane
CID 530025
3-octyl-4-propylhexane-1,6-diol
CID 154092864
4-propan-2-yldecane
CID 15038736
6-ethyl-7-pentyltetradecane
CID 123140274
19-heptadecan-3-ylnonatriacontane
CID 57212477
(7R,8S)-8-hexyl-7-[(4R)-octan-4-yl]heptadecane
CID 166447772

Frequently Asked Questions

What is the IUPAC name of 8-hexyl-7-propyltriacontane?
The IUPAC name of 8-hexyl-7-propyltriacontane (CID 21490607) is 8-hexyl-7-propyltriacontane.
What is the SMILES notation for 8-hexyl-7-propyltriacontane?
The canonical SMILES for 8-hexyl-7-propyltriacontane is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)C(CCC)CCCCCC.
What is the InChIKey of 8-hexyl-7-propyltriacontane?
The InChIKey is MGQQNIMZCWNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80/c1-5-9-12-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-37-39(36-32-14-11-7-3)38(34-8-4)35-31-13-10-6-2/h38-39H,5-37H2,1-4H3.
What are the key properties of 8-hexyl-7-propyltriacontane?
8-hexyl-7-propyltriacontane has a molecular weight of 549.07 g/mol, XLogP of 15.17, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexyl-7-propyltriacontane is sourced from PubChem (CID 21490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).