[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

C42H71NO6 — CID 161161049

IUPAC[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)COC(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C42H71NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-39(44)47-32-38(33-48-40(45)22-20-25-43(2)3)34-49-41(46)23-24-42-29-35-26-36(30-42)28-37(27-35)31-42/h8-9,11-12,35-38H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
InChIKeyLWDUFNXPAZBQLJ-MURFETPASA-N
MW686.03 g/mol
LogP9.77
Rot. Bonds28

About [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate

[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (PubChem CID 161161049) has the molecular formula C42H71NO6 and a molecular weight of 686.03 g/mol. Its IUPAC name is [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.

Molecular Properties

Compound Name[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
PubChem CID161161049
Molecular FormulaC42H71NO6
Molecular Weight686.03 g/mol
Exact Mass685.53
IUPAC Name[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)COC(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C42H71NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-39(44)47-32-38(33-48-40(45)22-20-25-43(2)3)34-49-41(46)23-24-42-29-35-26-36(30-42)28-37(27-35)31-42/h8-9,11-12,35-38H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
InChIKeyLWDUFNXPAZBQLJ-MURFETPASA-N
XLogP9.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.03
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[2-[4-(1-adamantyl)butanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 159292861
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176584161
[2-(hydroxymethyl)-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172580360
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
CID 176584135
[2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 146490778
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 171658640
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?
The IUPAC name of [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate (CID 161161049) is [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate.
What is the SMILES notation for [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?
The canonical SMILES for [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)COC(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?
The InChIKey is LWDUFNXPAZBQLJ-MURFETPASA-N. The full InChI is InChI=1S/C42H71NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-39(44)47-32-38(33-48-40(45)22-20-25-43(2)3)34-49-41(46)23-24-42-29-35-26-36(30-42)28-37(27-35)31-42/h8-9,11-12,35-38H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-.
What are the key properties of [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate?
[2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate has a molecular weight of 686.03 g/mol, XLogP of 9.77, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-adamantyl)propanoyloxymethyl]-3-[4-(dimethylamino)butanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate is sourced from PubChem (CID 161161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).