(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid

C49H91NO7 — CID 146276399

IUPAC(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CC(COC(=O)CCCCCC(CCCCCC)CCCCCC)COC(=O)OCCCN(CC)CC)C(=O)O
InChIInChI=1S/C49H91NO7/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-31-37-46(48(52)53)41-45(43-57-49(54)55-40-33-39-50(9-4)10-5)42-56-47(51)38-32-27-30-36-44(34-28-15-12-7-2)35-29-16-13-8-3/h18-19,21-22,44-46H,6-17,20,23-43H2,1-5H3,(H,52,53)/b19-18-,22-21-
InChIKeyCKEQYMRXHBBWMV-VYEFPUSRSA-N
MW806.27 g/mol
LogP14.05
Rot. Bonds42

About (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid

(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid (PubChem CID 146276399) has the molecular formula C49H91NO7 and a molecular weight of 806.27 g/mol. Its IUPAC name is (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
PubChem CID146276399
Molecular FormulaC49H91NO7
Molecular Weight806.27 g/mol
Exact Mass805.68
IUPAC Name(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCC(CC(COC(=O)CCCCCC(CCCCCC)CCCCCC)COC(=O)OCCCN(CC)CC)C(=O)O
InChIInChI=1S/C49H91NO7/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-31-37-46(48(52)53)41-45(43-57-49(54)55-40-33-39-50(9-4)10-5)42-56-47(51)38-32-27-30-36-44(34-28-15-12-7-2)35-29-16-13-8-3/h18-19,21-22,44-46H,6-17,20,23-43H2,1-5H3,(H,52,53)/b19-18-,22-21-
InChIKeyCKEQYMRXHBBWMV-VYEFPUSRSA-N
XLogP14.05
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.27
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(3-octylundecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276387
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
CID 123903789
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166716160
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid (CID 146276399) is (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(CC(COC(=O)CCCCCC(CCCCCC)CCCCCC)COC(=O)OCCCN(CC)CC)C(=O)O.
What is the InChIKey of (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid?
The InChIKey is CKEQYMRXHBBWMV-VYEFPUSRSA-N. The full InChI is InChI=1S/C49H91NO7/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-31-37-46(48(52)53)41-45(43-57-49(54)55-40-33-39-50(9-4)10-5)42-56-47(51)38-32-27-30-36-44(34-28-15-12-7-2)35-29-16-13-8-3/h18-19,21-22,44-46H,6-17,20,23-43H2,1-5H3,(H,52,53)/b19-18-,22-21-.
What are the key properties of (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid?
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid has a molecular weight of 806.27 g/mol, XLogP of 14.05, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid is sourced from PubChem (CID 146276399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).