1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

C47H83NO6 — CID 129253935

IUPAC1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H83NO6/c1-9-11-13-15-23-29-35-43(49)52-37-31-25-19-17-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-18-20-26-32-38-53-44(50)36-30-24-16-14-12-10-2/h13-16,29-30,35-36,42H,9-12,17-28,31-34,37-41H2,1-8H3/b15-13-,16-14-,35-29-,36-30-
InChIKeyOIGLATSWYFIPNM-AADCDREDSA-N
MW758.18 g/mol
LogP12.45
Rot. Bonds35

About 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (PubChem CID 129253935) has the molecular formula C47H83NO6 and a molecular weight of 758.18 g/mol. Its IUPAC name is 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
PubChem CID129253935
Molecular FormulaC47H83NO6
Molecular Weight758.18 g/mol
Exact Mass757.62
IUPAC Name1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H83NO6/c1-9-11-13-15-23-29-35-43(49)52-37-31-25-19-17-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-18-20-26-32-38-53-44(50)36-30-24-16-14-12-10-2/h13-16,29-30,35-36,42H,9-12,17-28,31-34,37-41H2,1-8H3/b15-13-,16-14-,35-29-,36-30-
InChIKeyOIGLATSWYFIPNM-AADCDREDSA-N
XLogP12.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.18
LogP ≤ 512.45
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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Related Compounds

dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
CID 129254026
dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
CID 129254138
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
CID 129253924
[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129254098
dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
CID 171792458
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate
CID 130329915
[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
CID 22555016

Frequently Asked Questions

What is the IUPAC name of 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The IUPAC name of 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (CID 129253935) is 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.
What is the SMILES notation for 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The canonical SMILES for 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is CCC/C=C\C/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\C/C=C\CCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The InChIKey is OIGLATSWYFIPNM-AADCDREDSA-N. The full InChI is InChI=1S/C47H83NO6/c1-9-11-13-15-23-29-35-43(49)52-37-31-25-19-17-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-18-20-26-32-38-53-44(50)36-30-24-16-14-12-10-2/h13-16,29-30,35-36,42H,9-12,17-28,31-34,37-41H2,1-8H3/b15-13-,16-14-,35-29-,36-30-.
What are the key properties of 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate has a molecular weight of 758.18 g/mol, XLogP of 12.45, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is sourced from PubChem (CID 129253935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).