pentyl 2-methylidenehexanoate

C12H22O2 — CID 12684711

IUPACpentyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-14-12(13)11(3)9-7-5-2/h3-10H2,1-2H3
InChIKeyKDBUXAPVHBUSPW-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About pentyl 2-methylidenehexanoate

pentyl 2-methylidenehexanoate (PubChem CID 12684711) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is pentyl 2-methylidenehexanoate.

Molecular Properties

Compound Namepentyl 2-methylidenehexanoate
PubChem CID12684711
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepentyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-8-10-14-12(13)11(3)9-7-5-2/h3-10H2,1-2H3
InChIKeyKDBUXAPVHBUSPW-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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 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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-methylidenehexanoate?
The IUPAC name of pentyl 2-methylidenehexanoate (CID 12684711) is pentyl 2-methylidenehexanoate.
What is the SMILES notation for pentyl 2-methylidenehexanoate?
The canonical SMILES for pentyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-methylidenehexanoate?
The InChIKey is KDBUXAPVHBUSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-10-14-12(13)11(3)9-7-5-2/h3-10H2,1-2H3.
What are the key properties of pentyl 2-methylidenehexanoate?
pentyl 2-methylidenehexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methylidenehexanoate is sourced from PubChem (CID 12684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).