dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile

C25H45NO3 — CID 135303995

IUPACdodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.CC/C=C\CCOCCC#N
InChIInChI=1S/C16H30O2.C9H15NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-3-4-5-8-11-9-6-7-10/h2,4-14H2,1,3H3;3-4H,2,5-6,8-9H2,1H3/b;4-3-
InChIKeyNIHPXISKYGJKLP-QGAMPUOQSA-N
MW407.64 g/mol
LogP7.30
Rot. Bonds18

About dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile

dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile (PubChem CID 135303995) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile
PubChem CID135303995
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Namedodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.CC/C=C\CCOCCC#N
InChIInChI=1S/C16H30O2.C9H15NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-3-4-5-8-11-9-6-7-10/h2,4-14H2,1,3H3;3-4H,2,5-6,8-9H2,1H3/b;4-3-
InChIKeyNIHPXISKYGJKLP-QGAMPUOQSA-N
XLogP7.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile?
The IUPAC name of dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile (CID 135303995) is dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile is C=C(C)C(=O)OCCCCCCCCCCCC.CC/C=C\CCOCCC#N.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile?
The InChIKey is NIHPXISKYGJKLP-QGAMPUOQSA-N. The full InChI is InChI=1S/C16H30O2.C9H15NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-3-4-5-8-11-9-6-7-10/h2,4-14H2,1,3H3;3-4H,2,5-6,8-9H2,1H3/b;4-3-.
What are the key properties of dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile?
dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile has a molecular weight of 407.64 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile is sourced from PubChem (CID 135303995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).