6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate

C38H63NO9 — CID 167242259

IUPAC6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCC(=O)OCC(COC(=O)CC12CC3CC(CC1C3)C2)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C38H63NO9/c1-4-7-8-9-10-11-14-19-44-34(40)16-12-13-17-35(41)46-27-32(29-48-37(43)45-20-15-18-39(5-2)6-3)28-47-36(42)26-38-24-30-21-31(25-38)23-33(38)22-30/h10-11,30-33H,4-9,12-29H2,1-3H3/b11-10-
InChIKeyXXAYZHWFVVHTJH-KHPPLWFESA-N
MW677.92 g/mol
LogP7.42
Rot. Bonds26

About 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate

6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate (PubChem CID 167242259) has the molecular formula C38H63NO9 and a molecular weight of 677.92 g/mol. Its IUPAC name is 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate
PubChem CID167242259
Molecular FormulaC38H63NO9
Molecular Weight677.92 g/mol
Exact Mass677.45
IUPAC Name6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCC(=O)OCC(COC(=O)CC12CC3CC(CC1C3)C2)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C38H63NO9/c1-4-7-8-9-10-11-14-19-44-34(40)16-12-13-17-35(41)46-27-32(29-48-37(43)45-20-15-18-39(5-2)6-3)28-47-36(42)26-38-24-30-21-31(25-38)23-33(38)22-30/h10-11,30-33H,4-9,12-29H2,1-3H3/b11-10-
InChIKeyXXAYZHWFVVHTJH-KHPPLWFESA-N
XLogP7.42
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate with MolForge

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Related Compounds

[2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172580360
8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176584161
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178085022
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 161161049

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate?
The IUPAC name of 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate (CID 167242259) is 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate.
What is the SMILES notation for 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate?
The canonical SMILES for 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate is CCCCC/C=C\CCOC(=O)CCCCC(=O)OCC(COC(=O)CC12CC3CC(CC1C3)C2)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate?
The InChIKey is XXAYZHWFVVHTJH-KHPPLWFESA-N. The full InChI is InChI=1S/C38H63NO9/c1-4-7-8-9-10-11-14-19-44-34(40)16-12-13-17-35(41)46-27-32(29-48-37(43)45-20-15-18-39(5-2)6-3)28-47-36(42)26-38-24-30-21-31(25-38)23-33(38)22-30/h10-11,30-33H,4-9,12-29H2,1-3H3/b11-10-.
What are the key properties of 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate?
6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate has a molecular weight of 677.92 g/mol, XLogP of 7.42, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate is sourced from PubChem (CID 167242259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).