3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate

C50H92O5 — CID 177137667

IUPAC3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
SMILESCCCCCCC(CCCC)CCCCC(=O)OCCCC12CC3CC(CCCO)(C1)C(CCCOC(=O)CCCCC(CCCC)CCCCCC)(C3)C2
InChIInChI=1S/C50H92O5/c1-5-9-13-15-26-43(24-11-7-3)28-17-19-30-46(52)54-36-22-32-48-38-45-39-49(41-48,33-21-35-51)50(40-45,42-48)34-23-37-55-47(53)31-20-18-29-44(25-12-8-4)27-16-14-10-6-2/h43-45,51H,5-42H2,1-4H3
InChIKeyXTQDPVAZLKMIIG-UHFFFAOYSA-N
MW773.28 g/mol
LogP14.65
Rot. Bonds37

About 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate

3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate (PubChem CID 177137667) has the molecular formula C50H92O5 and a molecular weight of 773.28 g/mol. Its IUPAC name is 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate.

Molecular Properties

Compound Name3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
PubChem CID177137667
Molecular FormulaC50H92O5
Molecular Weight773.28 g/mol
Exact Mass772.69
IUPAC Name3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
SMILESCCCCCCC(CCCC)CCCCC(=O)OCCCC12CC3CC(CCCO)(C1)C(CCCOC(=O)CCCCC(CCCC)CCCCCC)(C3)C2
InChIInChI=1S/C50H92O5/c1-5-9-13-15-26-43(24-11-7-3)28-17-19-30-46(52)54-36-22-32-48-38-45-39-49(41-48,33-21-35-51)50(40-45,42-48)34-23-37-55-47(53)31-20-18-29-44(25-12-8-4)27-16-14-10-6-2/h43-45,51H,5-42H2,1-4H3
InChIKeyXTQDPVAZLKMIIG-UHFFFAOYSA-N
XLogP14.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.28
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate with MolForge

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Related Compounds

3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137526
ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137525
3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
CID 177137777
3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
CID 177137427
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
CID 177137710
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate
CID 177137522
2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
CID 176602805
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate?
The IUPAC name of 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate (CID 177137667) is 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate.
What is the SMILES notation for 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate?
The canonical SMILES for 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate is CCCCCCC(CCCC)CCCCC(=O)OCCCC12CC3CC(CCCO)(C1)C(CCCOC(=O)CCCCC(CCCC)CCCCCC)(C3)C2.
What is the InChIKey of 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate?
The InChIKey is XTQDPVAZLKMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92O5/c1-5-9-13-15-26-43(24-11-7-3)28-17-19-30-46(52)54-36-22-32-48-38-45-39-49(41-48,33-21-35-51)50(40-45,42-48)34-23-37-55-47(53)31-20-18-29-44(25-12-8-4)27-16-14-10-6-2/h43-45,51H,5-42H2,1-4H3.
What are the key properties of 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate?
3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate has a molecular weight of 773.28 g/mol, XLogP of 14.65, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate is sourced from PubChem (CID 177137667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).