[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate

C32H57NO5 — CID 170018554

IUPAC[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate
SMILESCCCCCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)C)CCCCCC
InChIInChI=1S/C32H57NO5/c1-5-7-9-11-18-23-29-37-32(35)38-30(24-20-10-8-6-2)25-21-17-15-13-12-14-16-19-22-28-36-31(34)26-27-33(3)4/h17,21,30H,5-16,19-20,22,24-29H2,1-4H3/b21-17-
InChIKeyDKGQFSVOGVQHGQ-FXBPSFAMSA-N
MW535.81 g/mol
LogP8.23
Rot. Bonds24

About [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate

[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate (PubChem CID 170018554) has the molecular formula C32H57NO5 and a molecular weight of 535.81 g/mol. Its IUPAC name is [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate
PubChem CID170018554
Molecular FormulaC32H57NO5
Molecular Weight535.81 g/mol
Exact Mass535.42
IUPAC Name[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate
SMILESCCCCCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)C)CCCCCC
InChIInChI=1S/C32H57NO5/c1-5-7-9-11-18-23-29-37-32(35)38-30(24-20-10-8-6-2)25-21-17-15-13-12-14-16-19-22-28-36-31(34)26-27-33(3)4/h17,21,30H,5-16,19-20,22,24-29H2,1-4H3/b21-17-
InChIKeyDKGQFSVOGVQHGQ-FXBPSFAMSA-N
XLogP8.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate
CID 170016031
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015304
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914

Frequently Asked Questions

What is the IUPAC name of [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate?
The IUPAC name of [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate (CID 170018554) is [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate is CCCCCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)C)CCCCCC.
What is the InChIKey of [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate?
The InChIKey is DKGQFSVOGVQHGQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C32H57NO5/c1-5-7-9-11-18-23-29-37-32(35)38-30(24-20-10-8-6-2)25-21-17-15-13-12-14-16-19-22-28-36-31(34)26-27-33(3)4/h17,21,30H,5-16,19-20,22,24-29H2,1-4H3/b21-17-.
What are the key properties of [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate?
[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate has a molecular weight of 535.81 g/mol, XLogP of 8.23, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 170018554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).