butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile

C18H27NO6 — CID 174943123

IUPACbutyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCCCC.C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O4.C7H12O2.C3H3N/c1-4-5-6(7(9)11-2)8(10)12-3;1-3-5-6-9-7(8)4-2;1-2-3-4/h4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3;2H,1H2
InChIKeyCEGPDAYMADUTLB-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.74
Rot. Bonds8

About butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile

butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile (PubChem CID 174943123) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile.

Molecular Properties

Compound Namebutyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
PubChem CID174943123
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Namebutyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCCCC.C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O4.C7H12O2.C3H3N/c1-4-5-6(7(9)11-2)8(10)12-3;1-3-5-6-9-7(8)4-2;1-2-3-4/h4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3;2H,1H2
InChIKeyCEGPDAYMADUTLB-UHFFFAOYSA-N
XLogP2.74
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile 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

butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
butyl prop-2-enoate;undec-10-enenitrile
CID 86725080
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butan-2-one;butyl prop-2-enoate
CID 88737685
butyl prop-2-enoate;methyl but-2-enoate
CID 87743393
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile?
The IUPAC name of butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile (CID 174943123) is butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile.
What is the SMILES notation for butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile?
The canonical SMILES for butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile is C=CC#N.C=CC(=O)OCCCC.C=CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile?
The InChIKey is CEGPDAYMADUTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C7H12O2.C3H3N/c1-4-5-6(7(9)11-2)8(10)12-3;1-3-5-6-9-7(8)4-2;1-2-3-4/h4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3;2H,1H2.
What are the key properties of butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile?
butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile has a molecular weight of 353.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile is sourced from PubChem (CID 174943123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).