1,4-dihexyl-5-propylcyclohexa-1,3-diene

C21H38 — CID 177419240

IUPAC1,4-dihexyl-5-propylcyclohexa-1,3-diene
SMILESCCCCCCC1=CC=C(CCCCCC)C(CCC)C1
InChIInChI=1S/C21H38/c1-4-7-9-11-14-19-16-17-20(15-12-10-8-5-2)21(18-19)13-6-3/h16-17,21H,4-15,18H2,1-3H3
InChIKeyYCRWNAGUSBABGM-UHFFFAOYSA-N
MW290.53 g/mol
LogP7.60
Rot. Bonds12

About 1,4-dihexyl-5-propylcyclohexa-1,3-diene

1,4-dihexyl-5-propylcyclohexa-1,3-diene (PubChem CID 177419240) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 1,4-dihexyl-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,4-dihexyl-5-propylcyclohexa-1,3-diene
PubChem CID177419240
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name1,4-dihexyl-5-propylcyclohexa-1,3-diene
SMILESCCCCCCC1=CC=C(CCCCCC)C(CCC)C1
InChIInChI=1S/C21H38/c1-4-7-9-11-14-19-16-17-20(15-12-10-8-5-2)21(18-19)13-6-3/h16-17,21H,4-15,18H2,1-3H3
InChIKeyYCRWNAGUSBABGM-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 57.60
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

1,3-dihexylcyclopropene
CID 22621674
1,5-dioctylcyclopenta-1,3-diene
CID 173106521
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
5-(2-hydroxyethyl)-3-pentylcyclopent-2-en-1-one
CID 11521253
1-pentylcyclopropene
CID 159067584
1-hexylcyclobutene
CID 86205685
3-dodecylcyclopent-2-en-1-amine
CID 65174520
3-decylcyclopent-2-en-1-amine
CID 65174759
3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol
CID 143599644
dimethyl-(3-octylcyclobut-2-en-1-yl)-phenylsilane
CID 101095441
1-dodec-6-enyl-3-heptylcyclopropene
CID 123978294

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexyl-5-propylcyclohexa-1,3-diene?
The IUPAC name of 1,4-dihexyl-5-propylcyclohexa-1,3-diene (CID 177419240) is 1,4-dihexyl-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1,4-dihexyl-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 1,4-dihexyl-5-propylcyclohexa-1,3-diene is CCCCCCC1=CC=C(CCCCCC)C(CCC)C1.
What is the InChIKey of 1,4-dihexyl-5-propylcyclohexa-1,3-diene?
The InChIKey is YCRWNAGUSBABGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-4-7-9-11-14-19-16-17-20(15-12-10-8-5-2)21(18-19)13-6-3/h16-17,21H,4-15,18H2,1-3H3.
What are the key properties of 1,4-dihexyl-5-propylcyclohexa-1,3-diene?
1,4-dihexyl-5-propylcyclohexa-1,3-diene has a molecular weight of 290.53 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyl-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 177419240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).