hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate

C54H105NO6 — CID 158592077

IUPAChexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCC)OC(=O)CCCN
InChIInChI=1S/C34H64O4.C20H41NO2/c1-4-7-10-13-15-21-26-31-37-33(35)29-24-19-16-20-25-30-34(36)38-32(27-22-17-12-9-6-3)28-23-18-14-11-8-5-2;1-3-5-7-9-11-13-16-19(15-12-10-8-6-4-2)23-20(22)17-14-18-21/h21,26,32H,4-20,22-25,27-31H2,1-3H3;19H,3-18,21H2,1-2H3/b26-21-;
InChIKeyHUOMOLIJCMZYGD-AURQPEIRSA-N
MW864.43 g/mol
LogP16.56
Rot. Bonds46

About hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate

hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate (PubChem CID 158592077) has the molecular formula C54H105NO6 and a molecular weight of 864.43 g/mol. Its IUPAC name is hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate.

Molecular Properties

Compound Namehexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
PubChem CID158592077
Molecular FormulaC54H105NO6
Molecular Weight864.43 g/mol
Exact Mass863.79
IUPAC Namehexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCC)OC(=O)CCCN
InChIInChI=1S/C34H64O4.C20H41NO2/c1-4-7-10-13-15-21-26-31-37-33(35)29-24-19-16-20-25-30-34(36)38-32(27-22-17-12-9-6-3)28-23-18-14-11-8-5-2;1-3-5-7-9-11-13-16-19(15-12-10-8-6-4-2)23-20(22)17-14-18-21/h21,26,32H,4-20,22-25,27-31H2,1-3H3;19H,3-18,21H2,1-2H3/b26-21-;
InChIKeyHUOMOLIJCMZYGD-AURQPEIRSA-N
XLogP16.56
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.43
LogP ≤ 516.56
H-Bond Donors ≤ 51
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'}

Analyze hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate with MolForge

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Related Compounds

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate?
The IUPAC name of hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate (CID 158592077) is hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate.
What is the SMILES notation for hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate?
The canonical SMILES for hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCC)OC(=O)CCCN.
What is the InChIKey of hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate?
The InChIKey is HUOMOLIJCMZYGD-AURQPEIRSA-N. The full InChI is InChI=1S/C34H64O4.C20H41NO2/c1-4-7-10-13-15-21-26-31-37-33(35)29-24-19-16-20-25-30-34(36)38-32(27-22-17-12-9-6-3)28-23-18-14-11-8-5-2;1-3-5-7-9-11-13-16-19(15-12-10-8-6-4-2)23-20(22)17-14-18-21/h21,26,32H,4-20,22-25,27-31H2,1-3H3;19H,3-18,21H2,1-2H3/b26-21-;.
What are the key properties of hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate?
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate has a molecular weight of 864.43 g/mol, XLogP of 16.56, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate is sourced from PubChem (CID 158592077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).