ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene

C44H88 — CID 172596693

IUPACethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene
SMILESCC.CCC.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)CCCCCCCC/C=C\CC(C)CCCCC
InChIInChI=1S/C39H74.C3H8.C2H6/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-32-36-39(4,5)37-33-29-26-23-20-21-24-27-31-35-38(3)34-30-9-7-2;1-3-2;1-2/h12-13,15-16,27,31,38H,6-11,14,17-26,28-30,32-37H2,1-5H3;3H2,1-2H3;1-2H3/b13-12-,16-15-,31-27-;;
InChIKeyBGLYOYXEQPCDFS-FDWDDHTISA-N
MW617.19 g/mol
LogP16.94
Rot. Bonds30

About ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene

ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene (PubChem CID 172596693) has the molecular formula C44H88 and a molecular weight of 617.19 g/mol. Its IUPAC name is ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene.

Molecular Properties

Compound Nameethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene
PubChem CID172596693
Molecular FormulaC44H88
Molecular Weight617.19 g/mol
Exact Mass616.69
IUPAC Nameethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene
SMILESCC.CCC.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)CCCCCCCC/C=C\CC(C)CCCCC
InChIInChI=1S/C39H74.C3H8.C2H6/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-32-36-39(4,5)37-33-29-26-23-20-21-24-27-31-35-38(3)34-30-9-7-2;1-3-2;1-2/h12-13,15-16,27,31,38H,6-11,14,17-26,28-30,32-37H2,1-5H3;3H2,1-2H3;1-2H3/b13-12-,16-15-,31-27-;;
InChIKeyBGLYOYXEQPCDFS-FDWDDHTISA-N
XLogP16.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
CID 143992012
(E)-10-methyloctadec-7-ene
CID 173194246
(E)-5-methyltetradec-7-ene
CID 173194503
9,16-dimethyltetracos-11-ene
CID 123705440
8-methyltridec-5-ene
CID 123857568
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891
(E)-5,11-dimethylheptadec-8-ene
CID 173194605
(4E,7E)-2-methylheptadeca-4,7-diene
CID 177270095

Frequently Asked Questions

What is the IUPAC name of ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene?
The IUPAC name of ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene (CID 172596693) is ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene.
What is the SMILES notation for ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene?
The canonical SMILES for ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene is CC.CCC.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)CCCCCCCC/C=C\CC(C)CCCCC.
What is the InChIKey of ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene?
The InChIKey is BGLYOYXEQPCDFS-FDWDDHTISA-N. The full InChI is InChI=1S/C39H74.C3H8.C2H6/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-32-36-39(4,5)37-33-29-26-23-20-21-24-27-31-35-38(3)34-30-9-7-2;1-3-2;1-2/h12-13,15-16,27,31,38H,6-11,14,17-26,28-30,32-37H2,1-5H3;3H2,1-2H3;1-2H3/b13-12-,16-15-,31-27-;;.
What are the key properties of ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene?
ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene has a molecular weight of 617.19 g/mol, XLogP of 16.94, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene is sourced from PubChem (CID 172596693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).