(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate

C33H56O4 — CID 14985204

IUPAC(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCCCCC)c(=O)cc1
InChIInChI=1S/C33H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-29-36-30-25-27-31(34)32(28-26-30)37-33(35)24-22-20-8-6-4-2/h25-28H,3-24,29H2,1-2H3
InChIKeyNGYLDPDRADXCDS-UHFFFAOYSA-N
MW516.81 g/mol
LogP9.95
Rot. Bonds25

About (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate

(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate (PubChem CID 14985204) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate.

Molecular Properties

Compound Name(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
PubChem CID14985204
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCCCCC)c(=O)cc1
InChIInChI=1S/C33H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-29-36-30-25-27-31(34)32(28-26-30)37-33(35)24-22-20-8-6-4-2/h25-28H,3-24,29H2,1-2H3
InChIKeyNGYLDPDRADXCDS-UHFFFAOYSA-N
XLogP9.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[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-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(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 (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate?
The IUPAC name of (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate (CID 14985204) is (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate.
What is the SMILES notation for (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate?
The canonical SMILES for (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate is CCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)CCCCCCC)c(=O)cc1.
What is the InChIKey of (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate?
The InChIKey is NGYLDPDRADXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-29-36-30-25-27-31(34)32(28-26-30)37-33(35)24-22-20-8-6-4-2/h25-28H,3-24,29H2,1-2H3.
What are the key properties of (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate?
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate has a molecular weight of 516.81 g/mol, XLogP of 9.95, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate is sourced from PubChem (CID 14985204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).