cyano 2-benzylidene-5-methylhexanoate

C15H17NO2 — CID 57081688

IUPACcyano 2-benzylidene-5-methylhexanoate
SMILESCC(C)CCC(=Cc1ccccc1)C(=O)OC#N
InChIInChI=1S/C15H17NO2/c1-12(2)8-9-14(15(17)18-11-16)10-13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3
InChIKeyPZAARRLZMNOOHM-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.53
Rot. Bonds5

About cyano 2-benzylidene-5-methylhexanoate

cyano 2-benzylidene-5-methylhexanoate (PubChem CID 57081688) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is cyano 2-benzylidene-5-methylhexanoate.

Molecular Properties

Compound Namecyano 2-benzylidene-5-methylhexanoate
PubChem CID57081688
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namecyano 2-benzylidene-5-methylhexanoate
SMILESCC(C)CCC(=Cc1ccccc1)C(=O)OC#N
InChIInChI=1S/C15H17NO2/c1-12(2)8-9-14(15(17)18-11-16)10-13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3
InChIKeyPZAARRLZMNOOHM-UHFFFAOYSA-N
XLogP3.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
cyano 2-benzhydrylidene-8-methylnonanoate
CID 69490064
(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one
CID 70858391
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
CID 175010267
(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one
CID 102304313
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
CID 101481255
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
ethyl 2-benzylidenedecanoate
CID 70212022
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617

Frequently Asked Questions

What is the IUPAC name of cyano 2-benzylidene-5-methylhexanoate?
The IUPAC name of cyano 2-benzylidene-5-methylhexanoate (CID 57081688) is cyano 2-benzylidene-5-methylhexanoate.
What is the SMILES notation for cyano 2-benzylidene-5-methylhexanoate?
The canonical SMILES for cyano 2-benzylidene-5-methylhexanoate is CC(C)CCC(=Cc1ccccc1)C(=O)OC#N.
What is the InChIKey of cyano 2-benzylidene-5-methylhexanoate?
The InChIKey is PZAARRLZMNOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-12(2)8-9-14(15(17)18-11-16)10-13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of cyano 2-benzylidene-5-methylhexanoate?
cyano 2-benzylidene-5-methylhexanoate has a molecular weight of 243.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-benzylidene-5-methylhexanoate is sourced from PubChem (CID 57081688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).