pentyl 5-methyl-2-methylidenehexanoate

C13H24O2 — CID 175083218

IUPACpentyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCCCCC
InChIInChI=1S/C13H24O2/c1-5-6-7-10-15-13(14)12(4)9-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZQDNSSYGOODBJQ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About pentyl 5-methyl-2-methylidenehexanoate

pentyl 5-methyl-2-methylidenehexanoate (PubChem CID 175083218) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is pentyl 5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Namepentyl 5-methyl-2-methylidenehexanoate
PubChem CID175083218
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namepentyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCCCCC
InChIInChI=1S/C13H24O2/c1-5-6-7-10-15-13(14)12(4)9-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZQDNSSYGOODBJQ-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentyl 5-methyl-2-methylidenehexanoate 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

3-methylbutyl 2-methylideneoctanoate
CID 174563366
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
butyl 2-methylideneoctanoate
CID 23364330
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368

Frequently Asked Questions

What is the IUPAC name of pentyl 5-methyl-2-methylidenehexanoate?
The IUPAC name of pentyl 5-methyl-2-methylidenehexanoate (CID 175083218) is pentyl 5-methyl-2-methylidenehexanoate.
What is the SMILES notation for pentyl 5-methyl-2-methylidenehexanoate?
The canonical SMILES for pentyl 5-methyl-2-methylidenehexanoate is C=C(CCC(C)C)C(=O)OCCCCC.
What is the InChIKey of pentyl 5-methyl-2-methylidenehexanoate?
The InChIKey is ZQDNSSYGOODBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-6-7-10-15-13(14)12(4)9-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of pentyl 5-methyl-2-methylidenehexanoate?
pentyl 5-methyl-2-methylidenehexanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 175083218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).