amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate

C27H45NO2 — CID 54442070

IUPACamino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate
SMILESCCCCCCCCCCCCC(Cc1ccccc1)=C(C(=O)ON)C(C)(C)CC
InChIInChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-18-21-24(22-23-19-16-15-17-20-23)25(26(29)30-28)27(3,4)6-2/h15-17,19-20H,5-14,18,21-22,28H2,1-4H3
InChIKeyWOUYFEGHPIDJDS-UHFFFAOYSA-N
MW415.66 g/mol
LogP7.69
Rot. Bonds16

About amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate

amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate (PubChem CID 54442070) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate.

Molecular Properties

Compound Nameamino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate
PubChem CID54442070
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Nameamino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate
SMILESCCCCCCCCCCCCC(Cc1ccccc1)=C(C(=O)ON)C(C)(C)CC
InChIInChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-18-21-24(22-23-19-16-15-17-20-23)25(26(29)30-28)27(3,4)6-2/h15-17,19-20H,5-14,18,21-22,28H2,1-4H3
InChIKeyWOUYFEGHPIDJDS-UHFFFAOYSA-N
XLogP7.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 57109703
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
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3-benzyl-2-methylhept-2-enamide
CID 174958499
benzyl 2-oxodecanoate
CID 18370296
N-(2-phenylacetyl)octadecanamide
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benzyl heptadecanoate
CID 522569
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
octyl 2-phenylacetate;oxophosphanium
CID 160645862
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CID 102294335

Frequently Asked Questions

What is the IUPAC name of amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate?
The IUPAC name of amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate (CID 54442070) is amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate.
What is the SMILES notation for amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate?
The canonical SMILES for amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate is CCCCCCCCCCCCC(Cc1ccccc1)=C(C(=O)ON)C(C)(C)CC.
What is the InChIKey of amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate?
The InChIKey is WOUYFEGHPIDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-18-21-24(22-23-19-16-15-17-20-23)25(26(29)30-28)27(3,4)6-2/h15-17,19-20H,5-14,18,21-22,28H2,1-4H3.
What are the key properties of amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate?
amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate has a molecular weight of 415.66 g/mol, XLogP of 7.69, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-benzyl-2-(2-methylbutan-2-yl)pentadec-2-enoate is sourced from PubChem (CID 54442070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).