methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate

C16H29NO2 — CID 22955498

IUPACmethyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate
SMILESC=CCCCN(CCCC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C16H29NO2/c1-6-8-10-12-17(13-11-9-7-2)15(14(3)4)16(18)19-5/h6-7,14-15H,1-2,8-13H2,3-5H3
InChIKeyYTRPQQLKYZGURM-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.42
Rot. Bonds11

About methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate

methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate (PubChem CID 22955498) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate
PubChem CID22955498
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namemethyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate
SMILESC=CCCCN(CCCC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C16H29NO2/c1-6-8-10-12-17(13-11-9-7-2)15(14(3)4)16(18)19-5/h6-7,14-15H,1-2,8-13H2,3-5H3
InChIKeyYTRPQQLKYZGURM-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate (CID 22955498) is methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate is C=CCCCN(CCCC=C)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate?
The InChIKey is YTRPQQLKYZGURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-8-10-12-17(13-11-9-7-2)15(14(3)4)16(18)19-5/h6-7,14-15H,1-2,8-13H2,3-5H3.
What are the key properties of methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate?
methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate has a molecular weight of 267.41 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate is sourced from PubChem (CID 22955498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).