butyl 2-methylidenehex-4-enoate

C11H18O2 — CID 54131917

IUPACbutyl 2-methylidenehex-4-enoate
SMILESC=C(CC=CC)C(=O)OCCCC
InChIInChI=1S/C11H18O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h4,6H,3,5,7-9H2,1-2H3
InChIKeyNUYRSMGNYSSHIK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds6

About butyl 2-methylidenehex-4-enoate

butyl 2-methylidenehex-4-enoate (PubChem CID 54131917) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is butyl 2-methylidenehex-4-enoate.

Molecular Properties

Compound Namebutyl 2-methylidenehex-4-enoate
PubChem CID54131917
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namebutyl 2-methylidenehex-4-enoate
SMILESC=C(CC=CC)C(=O)OCCCC
InChIInChI=1S/C11H18O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h4,6H,3,5,7-9H2,1-2H3
InChIKeyNUYRSMGNYSSHIK-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Hexenyl tiglate, (3Z)-
CID 15461361
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
Geranyl isovalerate
CID 5362830

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidenehex-4-enoate?
The IUPAC name of butyl 2-methylidenehex-4-enoate (CID 54131917) is butyl 2-methylidenehex-4-enoate.
What is the SMILES notation for butyl 2-methylidenehex-4-enoate?
The canonical SMILES for butyl 2-methylidenehex-4-enoate is C=C(CC=CC)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidenehex-4-enoate?
The InChIKey is NUYRSMGNYSSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h4,6H,3,5,7-9H2,1-2H3.
What are the key properties of butyl 2-methylidenehex-4-enoate?
butyl 2-methylidenehex-4-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidenehex-4-enoate is sourced from PubChem (CID 54131917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).