undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate

C30H59NO4 — CID 123624103

IUPACundec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate
SMILESCCCCCCCCC=CCOC(=O)CCCCCOCC(COCCCCCCCC)N(C)C
InChIInChI=1S/C30H59NO4/c1-5-7-9-11-13-14-15-17-22-26-35-30(32)23-19-18-21-25-34-28-29(31(3)4)27-33-24-20-16-12-10-8-6-2/h17,22,29H,5-16,18-21,23-28H2,1-4H3
InChIKeyQRSQKEXQIGVSSH-UHFFFAOYSA-N
MW497.81 g/mol
LogP7.72
Rot. Bonds27

About undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate

undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate (PubChem CID 123624103) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate.

Molecular Properties

Compound Nameundec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate
PubChem CID123624103
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Nameundec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate
SMILESCCCCCCCCC=CCOC(=O)CCCCCOCC(COCCCCCCCC)N(C)C
InChIInChI=1S/C30H59NO4/c1-5-7-9-11-13-14-15-17-22-26-35-30(32)23-19-18-21-25-34-28-29(31(3)4)27-33-24-20-16-12-10-8-6-2/h17,22,29H,5-16,18-21,23-28H2,1-4H3
InChIKeyQRSQKEXQIGVSSH-UHFFFAOYSA-N
XLogP7.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

undec-2-enyl 6-[2-(dimethylamino)-3-hexoxypropoxy]hexanoate
CID 123199410
[(Z)-undec-2-enyl] 6-[3-decoxy-2-(dimethylamino)propoxy]hexanoate
CID 71766409
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716
1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
CID 71765826
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974

Frequently Asked Questions

What is the IUPAC name of undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate?
The IUPAC name of undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate (CID 123624103) is undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate.
What is the SMILES notation for undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate?
The canonical SMILES for undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate is CCCCCCCCC=CCOC(=O)CCCCCOCC(COCCCCCCCC)N(C)C.
What is the InChIKey of undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate?
The InChIKey is QRSQKEXQIGVSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-5-7-9-11-13-14-15-17-22-26-35-30(32)23-19-18-21-25-34-28-29(31(3)4)27-33-24-20-16-12-10-8-6-2/h17,22,29H,5-16,18-21,23-28H2,1-4H3.
What are the key properties of undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate?
undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate has a molecular weight of 497.81 g/mol, XLogP of 7.72, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate is sourced from PubChem (CID 123624103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).