1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate

C16H27NO5 — CID 121267059

IUPAC1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCNC=CC(=O)OCCCO
InChIInChI=1S/C16H27NO5/c1-4-6-14(22-16(20)13(2)3)7-9-17-10-8-15(19)21-12-5-11-18/h8,10,14,17-18H,2,4-7,9,11-12H2,1,3H3
InChIKeyXJKQLVAQKQZTAH-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.69
Rot. Bonds12

About 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate

1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate (PubChem CID 121267059) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate
PubChem CID121267059
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCNC=CC(=O)OCCCO
InChIInChI=1S/C16H27NO5/c1-4-6-14(22-16(20)13(2)3)7-9-17-10-8-15(19)21-12-5-11-18/h8,10,14,17-18H,2,4-7,9,11-12H2,1,3H3
InChIKeyXJKQLVAQKQZTAH-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate (CID 121267059) is 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)CCNC=CC(=O)OCCCO.
What is the InChIKey of 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate?
The InChIKey is XJKQLVAQKQZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-4-6-14(22-16(20)13(2)3)7-9-17-10-8-15(19)21-12-5-11-18/h8,10,14,17-18H,2,4-7,9,11-12H2,1,3H3.
What are the key properties of 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate?
1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate has a molecular weight of 313.39 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxypropoxy)-3-oxoprop-1-enyl]amino]hexan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 121267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).