1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate

C17H31NO4 — CID 87825928

IUPAC1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate
SMILESC=CCOC(=O)C(CCCCC)C(CCCCC)C(=O)ON
InChIInChI=1S/C17H31NO4/c1-4-7-9-11-14(16(19)21-13-6-3)15(17(20)22-18)12-10-8-5-2/h6,14-15H,3-5,7-13,18H2,1-2H3
InChIKeyKWOWMRAXZFTXKB-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.53
Rot. Bonds13

About 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate

1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate (PubChem CID 87825928) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate.

Molecular Properties

Compound Name1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate
PubChem CID87825928
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate
SMILESC=CCOC(=O)C(CCCCC)C(CCCCC)C(=O)ON
InChIInChI=1S/C17H31NO4/c1-4-7-9-11-14(16(19)21-13-6-3)15(17(20)22-18)12-10-8-5-2/h6,14-15H,3-5,7-13,18H2,1-2H3
InChIKeyKWOWMRAXZFTXKB-UHFFFAOYSA-N
XLogP3.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241
prop-2-enyl 2-cyanodecanoate
CID 14468567
(2R,3R)-2-(2-methylbut-3-en-2-yl)-3-prop-2-enoxycarbonylheptanoic acid
CID 24805514
2-aminooxycarbonyltridecanoic acid
CID 118615071
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
amino 2-aminododecanoate
CID 174504612
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate
CID 90779727
4-aminononadec-1-en-3-one
CID 141408197
prop-2-enyl pentadecanoate
CID 87531612

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate?
The IUPAC name of 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate (CID 87825928) is 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate.
What is the SMILES notation for 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate?
The canonical SMILES for 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate is C=CCOC(=O)C(CCCCC)C(CCCCC)C(=O)ON.
What is the InChIKey of 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate?
The InChIKey is KWOWMRAXZFTXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-7-9-11-14(16(19)21-13-6-3)15(17(20)22-18)12-10-8-5-2/h6,14-15H,3-5,7-13,18H2,1-2H3.
What are the key properties of 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate?
1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate has a molecular weight of 313.44 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 4-O-prop-2-enyl 2,3-dipentylbutanedioate is sourced from PubChem (CID 87825928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).