(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate

C38H58O5 — CID 14342883

IUPAC(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C38H58O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-25-23-33(24-26-34)38(40)43-37-30-28-35(27-29-36(37)39)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3
InChIKeyWDUVHKCRFOBWIN-UHFFFAOYSA-N
MW594.88 g/mol
LogP10.87
Rot. Bonds26

About (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate

(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate (PubChem CID 14342883) has the molecular formula C38H58O5 and a molecular weight of 594.88 g/mol. Its IUPAC name is (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate.

Molecular Properties

Compound Name(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
PubChem CID14342883
Molecular FormulaC38H58O5
Molecular Weight594.88 g/mol
Exact Mass594.43
IUPAC Name(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C38H58O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-25-23-33(24-26-34)38(40)43-37-30-28-35(27-29-36(37)39)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3
InChIKeyWDUVHKCRFOBWIN-UHFFFAOYSA-N
XLogP10.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 510.87
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-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
(4-hexoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121539
[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
CID 101121530
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121540
[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
CID 102572532
[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
CID 101121533
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate?
The IUPAC name of (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate (CID 14342883) is (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate.
What is the SMILES notation for (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate?
The canonical SMILES for (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCCC)ccc2=O)cc1.
What is the InChIKey of (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate?
The InChIKey is WDUVHKCRFOBWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-25-23-33(24-26-34)38(40)43-37-30-28-35(27-29-36(37)39)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3.
What are the key properties of (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate?
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate has a molecular weight of 594.88 g/mol, XLogP of 10.87, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate is sourced from PubChem (CID 14342883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).