[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate

C41H71NO6 — CID 58070096

IUPAC[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate
SMILESCCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H71NO6/c1-5-7-9-11-19-25-32-39(43)46-36-27-21-15-13-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-14-16-22-28-37-47-40(44)33-26-20-12-10-8-6-2/h9-12,25-26,32-33,38H,5-8,13-24,27-31,34-37H2,1-4H3/b11-9-,12-10-,32-25-,33-26-
InChIKeyNPSVUHDCOMVQBH-CDHJQBNYSA-N
MW674.02 g/mol
LogP10.39
Rot. Bonds33

About [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate

[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate (PubChem CID 58070096) has the molecular formula C41H71NO6 and a molecular weight of 674.02 g/mol. Its IUPAC name is [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate.

Molecular Properties

Compound Name[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate
PubChem CID58070096
Molecular FormulaC41H71NO6
Molecular Weight674.02 g/mol
Exact Mass673.53
IUPAC Name[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate
SMILESCCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H71NO6/c1-5-7-9-11-19-25-32-39(43)46-36-27-21-15-13-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-14-16-22-28-37-47-40(44)33-26-20-12-10-8-6-2/h9-12,25-26,32-33,38H,5-8,13-24,27-31,34-37H2,1-4H3/b11-9-,12-10-,32-25-,33-26-
InChIKeyNPSVUHDCOMVQBH-CDHJQBNYSA-N
XLogP10.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.02
LogP ≤ 510.39
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate?
The IUPAC name of [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate (CID 58070096) is [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate.
What is the SMILES notation for [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate?
The canonical SMILES for [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate is CCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CCCN(C)C.
What is the InChIKey of [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate?
The InChIKey is NPSVUHDCOMVQBH-CDHJQBNYSA-N. The full InChI is InChI=1S/C41H71NO6/c1-5-7-9-11-19-25-32-39(43)46-36-27-21-15-13-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-14-16-22-28-37-47-40(44)33-26-20-12-10-8-6-2/h9-12,25-26,32-33,38H,5-8,13-24,27-31,34-37H2,1-4H3/b11-9-,12-10-,32-25-,33-26-.
What are the key properties of [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate?
[9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate has a molecular weight of 674.02 g/mol, XLogP of 10.39, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(dimethylamino)butanoyloxy]-17-[(2Z,5Z)-nona-2,5-dienoyl]oxyheptadecyl] (2Z,5Z)-nona-2,5-dienoate is sourced from PubChem (CID 58070096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).