4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one

C36H66O2 — CID 22833445

IUPAC4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC1OC(=O)C1CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,34-35H,3-16,21-33H2,1-2H3/b19-17-,20-18-
InChIKeyNTLJTEOZVLQFPY-CLFAGFIQSA-N
MW530.92 g/mol
LogP12.21
Rot. Bonds29

About 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one

4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one (PubChem CID 22833445) has the molecular formula C36H66O2 and a molecular weight of 530.92 g/mol. Its IUPAC name is 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one.

Molecular Properties

Compound Name4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
PubChem CID22833445
Molecular FormulaC36H66O2
Molecular Weight530.92 g/mol
Exact Mass530.51
IUPAC Name4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC1OC(=O)C1CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,34-35H,3-16,21-33H2,1-2H3/b19-17-,20-18-
InChIKeyNTLJTEOZVLQFPY-CLFAGFIQSA-N
XLogP12.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one?
The IUPAC name of 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one (CID 22833445) is 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one.
What is the SMILES notation for 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one?
The canonical SMILES for 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one is CCCCCCCC/C=C\CCCCCCCC1OC(=O)C1CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one?
The InChIKey is NTLJTEOZVLQFPY-CLFAGFIQSA-N. The full InChI is InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,34-35H,3-16,21-33H2,1-2H3/b19-17-,20-18-.
What are the key properties of 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one?
4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one has a molecular weight of 530.92 g/mol, XLogP of 12.21, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-heptadec-8-enyl]-3-[(Z)-hexadec-7-enyl]oxetan-2-one is sourced from PubChem (CID 22833445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).