ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate

C42H84O2 — CID 171792492

IUPACethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
SMILESCC.CC.CCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCC)OC(=O)CCCC
InChIInChI=1S/C38H72O2.2C2H6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40-38(39)36-9-6-3)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;2*1-2/h16-19,37H,4-15,20-36H2,1-3H3;2*1-2H3/b18-16-,19-17-;;
InChIKeyVGABPSKQABKPFR-QYEYIJKASA-N
MW621.13 g/mol
LogP15.44
Rot. Bonds32

About ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate

ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate (PubChem CID 171792492) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate.

Molecular Properties

Compound Nameethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
PubChem CID171792492
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Nameethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
SMILESCC.CC.CCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCC)OC(=O)CCCC
InChIInChI=1S/C38H72O2.2C2H6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40-38(39)36-9-6-3)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;2*1-2/h16-19,37H,4-15,20-36H2,1-3H3;2*1-2H3/b18-16-,19-17-;;
InChIKeyVGABPSKQABKPFR-QYEYIJKASA-N
XLogP15.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate with MolForge

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Related Compounds

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate?
The IUPAC name of ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate (CID 171792492) is ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate.
What is the SMILES notation for ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate?
The canonical SMILES for ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate is CC.CC.CCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCC)OC(=O)CCCC.
What is the InChIKey of ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate?
The InChIKey is VGABPSKQABKPFR-QYEYIJKASA-N. The full InChI is InChI=1S/C38H72O2.2C2H6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40-38(39)36-9-6-3)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;2*1-2/h16-19,37H,4-15,20-36H2,1-3H3;2*1-2H3/b18-16-,19-17-;;.
What are the key properties of ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate?
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate has a molecular weight of 621.13 g/mol, XLogP of 15.44, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate is sourced from PubChem (CID 171792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).