bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate

C16H27NO6 — CID 88900920

IUPACbis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
SMILESCN(C)/C=C/C=C(C(=O)OCCCCO)C(=O)OCCCCO
InChIInChI=1S/C16H27NO6/c1-17(2)9-7-8-14(15(20)22-12-5-3-10-18)16(21)23-13-6-4-11-19/h7-9,18-19H,3-6,10-13H2,1-2H3/b9-7+
InChIKeyRDNYRIJWPWMQCE-VQHVLOKHSA-N
MW329.39 g/mol
LogP0.62
Rot. Bonds12

About bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate

bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate (PubChem CID 88900920) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate.

Molecular Properties

Compound Namebis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
PubChem CID88900920
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Namebis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
SMILESCN(C)/C=C/C=C(C(=O)OCCCCO)C(=O)OCCCCO
InChIInChI=1S/C16H27NO6/c1-17(2)9-7-8-14(15(20)22-12-5-3-10-18)16(21)23-13-6-4-11-19/h7-9,18-19H,3-6,10-13H2,1-2H3/b9-7+
InChIKeyRDNYRIJWPWMQCE-VQHVLOKHSA-N
XLogP0.62
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
CID 58911989
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
copper;4-hydroxybutyl acetate
CID 174883849
dipentyl 2-ethylidenepropanedioate
CID 151511130
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
4-hydroxybutyl 2-aminoprop-2-enoate
CID 141230887
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
bis(5-hydroxypentyl) carbonate
CID 54559104

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate?
The IUPAC name of bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate (CID 88900920) is bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate.
What is the SMILES notation for bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate?
The canonical SMILES for bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate is CN(C)/C=C/C=C(C(=O)OCCCCO)C(=O)OCCCCO.
What is the InChIKey of bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate?
The InChIKey is RDNYRIJWPWMQCE-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H27NO6/c1-17(2)9-7-8-14(15(20)22-12-5-3-10-18)16(21)23-13-6-4-11-19/h7-9,18-19H,3-6,10-13H2,1-2H3/b9-7+.
What are the key properties of bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate?
bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate has a molecular weight of 329.39 g/mol, XLogP of 0.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate is sourced from PubChem (CID 88900920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).