sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene

C26H45Na — CID 174711074

IUPACsodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene
SMILESC=CCC1=[C-]CC=C1CCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C26H45.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-24-20-23-25(26)21-4-2;/h4,24H,2-3,5-22H2,1H3;/q-1;+1
InChIKeyGEMALNQVVMLMCM-UHFFFAOYSA-N
MW380.64 g/mol
LogP6.28
Rot. Bonds19

About sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene

sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene (PubChem CID 174711074) has the molecular formula C26H45Na and a molecular weight of 380.64 g/mol. Its IUPAC name is sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene.

Molecular Properties

Compound Namesodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene
PubChem CID174711074
Molecular FormulaC26H45Na
Molecular Weight380.64 g/mol
Exact Mass380.34
IUPAC Namesodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene
SMILESC=CCC1=[C-]CC=C1CCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C26H45.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-24-20-23-25(26)21-4-2;/h4,24H,2-3,5-22H2,1H3;/q-1;+1
InChIKeyGEMALNQVVMLMCM-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-prop-2-enylbenzene
CID 91099375
bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
CID 18003155
1-pentyl-4-prop-2-enylbenzene
CID 24721930
2,6-dihexyl-4-prop-2-enylphenol
CID 19799403
1-hexylcyclobutene
CID 86205685
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-but-3-enyl-4-hexylbenzene
CID 91077567
1,3-didecyl-2-ethenylbenzene
CID 10572118

Frequently Asked Questions

What is the IUPAC name of sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene?
The IUPAC name of sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene (CID 174711074) is sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene.
What is the SMILES notation for sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene?
The canonical SMILES for sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene is C=CCC1=[C-]CC=C1CCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene?
The InChIKey is GEMALNQVVMLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-24-20-23-25(26)21-4-2;/h4,24H,2-3,5-22H2,1H3;/q-1;+1.
What are the key properties of sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene?
sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene has a molecular weight of 380.64 g/mol, XLogP of 6.28, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-octadecyl-3-prop-2-enylcyclopenta-1,3-diene is sourced from PubChem (CID 174711074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).