acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene

C28H49N — CID 145281348

IUPACacetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene
SMILESC=CCCC/C=C\CC(CC)C(C)CC.CC#N.CCCCCC1=CCCC=C1
InChIInChI=1S/C15H28.C11H18.C2H3N/c1-5-8-9-10-11-12-13-15(7-3)14(4)6-2;1-2-3-5-8-11-9-6-4-7-10-11;1-2-3/h5,11-12,14-15H,1,6-10,13H2,2-4H3;6,9-10H,2-5,7-8H2,1H3;1H3/b12-11-;;
InChIKeyGSNIHSUXQMFIII-IPEZHVIRSA-N
MW399.71 g/mol
LogP9.73
Rot. Bonds13

About acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene

acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene (PubChem CID 145281348) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameacetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene
PubChem CID145281348
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Nameacetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene
SMILESC=CCCC/C=C\CC(CC)C(C)CC.CC#N.CCCCCC1=CCCC=C1
InChIInChI=1S/C15H28.C11H18.C2H3N/c1-5-8-9-10-11-12-13-15(7-3)14(4)6-2;1-2-3-5-8-11-9-6-4-7-10-11;1-2-3/h5,11-12,14-15H,1,6-10,13H2,2-4H3;6,9-10H,2-5,7-8H2,1H3;1H3/b12-11-;;
InChIKeyGSNIHSUXQMFIII-IPEZHVIRSA-N
XLogP9.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
acetonitrile;hex-1-ene
CID 18663777
(6E,10Z)-hexadeca-1,6,10-triene
CID 5365621
tricosa-1,6-diene
CID 175196703
13,14-dimethylnonadeca-1,10-diene
CID 123270999
(6Z,9Z)-heptadeca-1,6,9-triene
CID 56936104
pentaconta-1,25-diene
CID 90941740
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
pentacosa-1,16-diene
CID 57082437
triaconta-1,19-diene
CID 54007897
heptadeca-1,7-diene
CID 57204265

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene?
The IUPAC name of acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene (CID 145281348) is acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene.
What is the SMILES notation for acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene?
The canonical SMILES for acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene is C=CCCC/C=C\CC(CC)C(C)CC.CC#N.CCCCCC1=CCCC=C1.
What is the InChIKey of acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene?
The InChIKey is GSNIHSUXQMFIII-IPEZHVIRSA-N. The full InChI is InChI=1S/C15H28.C11H18.C2H3N/c1-5-8-9-10-11-12-13-15(7-3)14(4)6-2;1-2-3-5-8-11-9-6-4-7-10-11;1-2-3/h5,11-12,14-15H,1,6-10,13H2,2-4H3;6,9-10H,2-5,7-8H2,1H3;1H3/b12-11-;;.
What are the key properties of acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene?
acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene has a molecular weight of 399.71 g/mol, XLogP of 9.73, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(6Z)-9-ethyl-10-methyldodeca-1,6-diene;2-pentylcyclohexa-1,3-diene is sourced from PubChem (CID 145281348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).