1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate

C40H72O5 — CID 170937807

IUPAC1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCCC(=O)OC1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C40H72O5/c1-6-8-16-22-33(23-17-9-7-2)29-31-44-37(42)26-20-14-10-12-18-24-35(41)25-19-13-11-15-21-27-38(43)45-36-32-34-28-30-40(36,5)39(34,3)4/h33-34,36H,6-32H2,1-5H3/t34-,36?,40+/m1/s1
InChIKeyPGHYKLMLAKMCDP-GJRRFENLSA-N
MW633.01 g/mol
LogP11.48
Rot. Bonds28

About 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate

1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate (PubChem CID 170937807) has the molecular formula C40H72O5 and a molecular weight of 633.01 g/mol. Its IUPAC name is 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate.

Molecular Properties

Compound Name1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
PubChem CID170937807
Molecular FormulaC40H72O5
Molecular Weight633.01 g/mol
Exact Mass632.54
IUPAC Name1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCCC(=O)OC1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C40H72O5/c1-6-8-16-22-33(23-17-9-7-2)29-31-44-37(42)26-20-14-10-12-18-24-35(41)25-19-13-11-15-21-27-38(43)45-36-32-34-28-30-40(36,5)39(34,3)4/h33-34,36H,6-32H2,1-5H3/t34-,36?,40+/m1/s1
InChIKeyPGHYKLMLAKMCDP-GJRRFENLSA-N
XLogP11.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate with MolForge

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Launch Full Analysis

Related Compounds

3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
CID 170937716
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
CID 168962274
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
CID 78925584
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The IUPAC name of 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate (CID 170937807) is 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate.
What is the SMILES notation for 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The canonical SMILES for 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCCCCCC(=O)OC1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The InChIKey is PGHYKLMLAKMCDP-GJRRFENLSA-N. The full InChI is InChI=1S/C40H72O5/c1-6-8-16-22-33(23-17-9-7-2)29-31-44-37(42)26-20-14-10-12-18-24-35(41)25-19-13-11-15-21-27-38(43)45-36-32-34-28-30-40(36,5)39(34,3)4/h33-34,36H,6-32H2,1-5H3/t34-,36?,40+/m1/s1.
What are the key properties of 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate has a molecular weight of 633.01 g/mol, XLogP of 11.48, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate is sourced from PubChem (CID 170937807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).