17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene

C62H118 — CID 141078376

IUPAC17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene
SMILESCCCCCCCCCCCC=CCC(C=CCCCCCCCCCCCCCC)(CC=CCCCCCCCCCCCC)CC=CCCCCCCCCCCCCC
InChIInChI=1S/C62H118/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-62(58-54-50-46-42-38-32-28-24-20-16-12-8-4,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h50-52,54-57,61H,5-49,53,58-60H2,1-4H3
InChIKeyDVODKADMTXOCLB-UHFFFAOYSA-N
MW863.63 g/mol
LogP23.39
Rot. Bonds53

About 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene

17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene (PubChem CID 141078376) has the molecular formula C62H118 and a molecular weight of 863.63 g/mol. Its IUPAC name is 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene.

Molecular Properties

Compound Name17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene
PubChem CID141078376
Molecular FormulaC62H118
Molecular Weight863.63 g/mol
Exact Mass862.92
IUPAC Name17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene
SMILESCCCCCCCCCCCC=CCC(C=CCCCCCCCCCCCCCC)(CC=CCCCCCCCCCCCC)CC=CCCCCCCCCCCCCC
InChIInChI=1S/C62H118/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-62(58-54-50-46-42-38-32-28-24-20-16-12-8-4,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h50-52,54-57,61H,5-49,53,58-60H2,1-4H3
InChIKeyDVODKADMTXOCLB-UHFFFAOYSA-N
XLogP23.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.63
LogP ≤ 523.39
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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Frequently Asked Questions

What is the IUPAC name of 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene?
The IUPAC name of 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene (CID 141078376) is 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene.
What is the SMILES notation for 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene?
The canonical SMILES for 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene is CCCCCCCCCCCC=CCC(C=CCCCCCCCCCCCCCC)(CC=CCCCCCCCCCCCC)CC=CCCCCCCCCCCCCC.
What is the InChIKey of 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene?
The InChIKey is DVODKADMTXOCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-62(58-54-50-46-42-38-32-28-24-20-16-12-8-4,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h50-52,54-57,61H,5-49,53,58-60H2,1-4H3.
What are the key properties of 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene?
17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene has a molecular weight of 863.63 g/mol, XLogP of 23.39, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene is sourced from PubChem (CID 141078376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).