[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate

C33H63NO3 — CID 131967763

IUPAC[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCCOC(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C
InChIInChI=1S/C33H63NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-36-32(30-34(3)4)31-37-33(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,32H,5-10,15-31H2,1-4H3/b13-11-,14-12-
InChIKeyHARSAJKXVJNLPQ-XSYHWHKQSA-N
MW521.87 g/mol
LogP9.43
Rot. Bonds28

About [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate

[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate (PubChem CID 131967763) has the molecular formula C33H63NO3 and a molecular weight of 521.87 g/mol. Its IUPAC name is [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate
PubChem CID131967763
Molecular FormulaC33H63NO3
Molecular Weight521.87 g/mol
Exact Mass521.48
IUPAC Name[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCCOC(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C
InChIInChI=1S/C33H63NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-36-32(30-34(3)4)31-37-33(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,32H,5-10,15-31H2,1-4H3/b13-11-,14-12-
InChIKeyHARSAJKXVJNLPQ-XSYHWHKQSA-N
XLogP9.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.87
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
(3-amino-2-octadecoxypropyl) octadec-9-enoate
CID 173259177

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate?
The IUPAC name of [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate (CID 131967763) is [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCCOC(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C.
What is the InChIKey of [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate?
The InChIKey is HARSAJKXVJNLPQ-XSYHWHKQSA-N. The full InChI is InChI=1S/C33H63NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-36-32(30-34(3)4)31-37-33(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,32H,5-10,15-31H2,1-4H3/b13-11-,14-12-.
What are the key properties of [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate?
[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate has a molecular weight of 521.87 g/mol, XLogP of 9.43, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 131967763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).