ethyl 5-methyl-2-prop-2-enylhex-5-enoate

C12H20O2 — CID 134916618

IUPACethyl 5-methyl-2-prop-2-enylhex-5-enoate
SMILESC=CCC(CCC(=C)C)C(=O)OCC
InChIInChI=1S/C12H20O2/c1-5-7-11(9-8-10(3)4)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3
InChIKeyLTEBWNICJMRUIR-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds7

About ethyl 5-methyl-2-prop-2-enylhex-5-enoate

ethyl 5-methyl-2-prop-2-enylhex-5-enoate (PubChem CID 134916618) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 5-methyl-2-prop-2-enylhex-5-enoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-prop-2-enylhex-5-enoate
PubChem CID134916618
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 5-methyl-2-prop-2-enylhex-5-enoate
SMILESC=CCC(CCC(=C)C)C(=O)OCC
InChIInChI=1S/C12H20O2/c1-5-7-11(9-8-10(3)4)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3
InChIKeyLTEBWNICJMRUIR-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Isobutyl 10-undecenoate
CID 79457
Citronellyl isovalerate
CID 111440
Rhodinyl butyrate, (+-)-
CID 61093
Hexyl 2-methyl-4-pentenoate
CID 57351134
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Ethyl 6-heptenoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-prop-2-enylhex-5-enoate?
The IUPAC name of ethyl 5-methyl-2-prop-2-enylhex-5-enoate (CID 134916618) is ethyl 5-methyl-2-prop-2-enylhex-5-enoate.
What is the SMILES notation for ethyl 5-methyl-2-prop-2-enylhex-5-enoate?
The canonical SMILES for ethyl 5-methyl-2-prop-2-enylhex-5-enoate is C=CCC(CCC(=C)C)C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-2-prop-2-enylhex-5-enoate?
The InChIKey is LTEBWNICJMRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-11(9-8-10(3)4)12(13)14-6-2/h5,11H,1,3,6-9H2,2,4H3.
What are the key properties of ethyl 5-methyl-2-prop-2-enylhex-5-enoate?
ethyl 5-methyl-2-prop-2-enylhex-5-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-prop-2-enylhex-5-enoate is sourced from PubChem (CID 134916618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).