[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

C45H68O8 — CID 101189622

IUPAC[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
SMILESCCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCOc2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)c(=O)cc1
InChIInChI=1S/C45H68O8/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-36-50-38-28-32-41(47)43(34-30-38)53-45(49)27-25-37-51-39-29-33-40(46)42(35-31-39)52-44(48)26-23-21-19-17-12-10-8-6-4-2/h28-35H,3-27,36-37H2,1-2H3
InChIKeyOAXIOHCSWLIIHO-UHFFFAOYSA-N
MW737.03 g/mol
LogP11.47
Rot. Bonds32

About [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

[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 (PubChem CID 101189622) has the molecular formula C45H68O8 and a molecular weight of 737.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101189622
Molecular FormulaC45H68O8
Molecular Weight737.03 g/mol
Exact Mass736.49
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCOc2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)c(=O)cc1
InChIInChI=1S/C45H68O8/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-36-50-38-28-32-41(47)43(34-30-38)53-45(49)27-25-37-51-39-29-33-40(46)42(35-31-39)52-44(48)26-23-21-19-17-12-10-8-6-4-2/h28-35H,3-27,36-37H2,1-2H3
InChIKeyOAXIOHCSWLIIHO-UHFFFAOYSA-N
XLogP11.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCOc2ccc(OC(=O)CCCCCCCCCCC)c(=O)cc2)c(=O)cc1.
What is the InChIKey of [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?
The InChIKey is OAXIOHCSWLIIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68O8/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-36-50-38-28-32-41(47)43(34-30-38)53-45(49)27-25-37-51-39-29-33-40(46)42(35-31-39)52-44(48)26-23-21-19-17-12-10-8-6-4-2/h28-35H,3-27,36-37H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 737.03 g/mol, XLogP of 11.47, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).