[(Z)-tetracont-9-en-18-yl] hydrogen carbonate

C41H80O3 — CID 88508610

IUPAC[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C41H80O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-40(44-41(42)43)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,42,43)/b24-18-
InChIKeyMESZMPATAPXUQE-MOHJPFBDSA-N
MW621.09 g/mol
LogP15.30
Rot. Bonds37

About [(Z)-tetracont-9-en-18-yl] hydrogen carbonate

[(Z)-tetracont-9-en-18-yl] hydrogen carbonate (PubChem CID 88508610) has the molecular formula C41H80O3 and a molecular weight of 621.09 g/mol. Its IUPAC name is [(Z)-tetracont-9-en-18-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
PubChem CID88508610
Molecular FormulaC41H80O3
Molecular Weight621.09 g/mol
Exact Mass620.61
IUPAC Name[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C41H80O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-40(44-41(42)43)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,42,43)/b24-18-
InChIKeyMESZMPATAPXUQE-MOHJPFBDSA-N
XLogP15.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
henicosan-3-yl hydrogen carbonate
CID 87300438

Frequently Asked Questions

What is the IUPAC name of [(Z)-tetracont-9-en-18-yl] hydrogen carbonate?
The IUPAC name of [(Z)-tetracont-9-en-18-yl] hydrogen carbonate (CID 88508610) is [(Z)-tetracont-9-en-18-yl] hydrogen carbonate.
What is the SMILES notation for [(Z)-tetracont-9-en-18-yl] hydrogen carbonate?
The canonical SMILES for [(Z)-tetracont-9-en-18-yl] hydrogen carbonate is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)O.
What is the InChIKey of [(Z)-tetracont-9-en-18-yl] hydrogen carbonate?
The InChIKey is MESZMPATAPXUQE-MOHJPFBDSA-N. The full InChI is InChI=1S/C41H80O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-40(44-41(42)43)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24,40H,3-17,19-23,25-39H2,1-2H3,(H,42,43)/b24-18-.
What are the key properties of [(Z)-tetracont-9-en-18-yl] hydrogen carbonate?
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate has a molecular weight of 621.09 g/mol, XLogP of 15.30, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-tetracont-9-en-18-yl] hydrogen carbonate is sourced from PubChem (CID 88508610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).