(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate

C39H66O5 — CID 102016164

IUPAC(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC(=O)CCCCCCCCCCCCC)c(=O)cc1
InChIInChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-23-25-27-29-38(41)43-35-31-33-36(40)37(34-32-35)44-39(42)30-28-26-24-21-19-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeyUTNFZCMCZHXMCB-UHFFFAOYSA-N
MW614.95 g/mol
LogP11.82
Rot. Bonds30

About (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate

(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate (PubChem CID 102016164) has the molecular formula C39H66O5 and a molecular weight of 614.95 g/mol. Its IUPAC name is (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate.

Molecular Properties

Compound Name(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
PubChem CID102016164
Molecular FormulaC39H66O5
Molecular Weight614.95 g/mol
Exact Mass614.49
IUPAC Name(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC(=O)CCCCCCCCCCCCC)c(=O)cc1
InChIInChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-23-25-27-29-38(41)43-35-31-33-36(40)37(34-32-35)44-39(42)30-28-26-24-21-19-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeyUTNFZCMCZHXMCB-UHFFFAOYSA-N
XLogP11.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate?
The IUPAC name of (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate (CID 102016164) is (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate.
What is the SMILES notation for (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate?
The canonical SMILES for (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC(=O)CCCCCCCCCCCCC)c(=O)cc1.
What is the InChIKey of (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate?
The InChIKey is UTNFZCMCZHXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-23-25-27-29-38(41)43-35-31-33-36(40)37(34-32-35)44-39(42)30-28-26-24-21-19-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3.
What are the key properties of (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate?
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate has a molecular weight of 614.95 g/mol, XLogP of 11.82, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate is sourced from PubChem (CID 102016164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).