methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate

C13H18O2 — CID 169409357

IUPACmethyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate
SMILESC=CCC(CC=C)=C(CC=C)C(=O)OC
InChIInChI=1S/C13H18O2/c1-5-8-11(9-6-2)12(10-7-3)13(14)15-4/h5-7H,1-3,8-10H2,4H3
InChIKeyYPKNXZVDLXYIMA-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.18
Rot. Bonds7

About methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate

methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate (PubChem CID 169409357) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate
PubChem CID169409357
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate
SMILESC=CCC(CC=C)=C(CC=C)C(=O)OC
InChIInChI=1S/C13H18O2/c1-5-8-11(9-6-2)12(10-7-3)13(14)15-4/h5-7H,1-3,8-10H2,4H3
InChIKeyYPKNXZVDLXYIMA-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
Methyl oct-2-enoate
CID 5364532
Geranyl isovalerate
CID 5362830

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate?
The IUPAC name of methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate (CID 169409357) is methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate.
What is the SMILES notation for methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate?
The canonical SMILES for methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate is C=CCC(CC=C)=C(CC=C)C(=O)OC.
What is the InChIKey of methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate?
The InChIKey is YPKNXZVDLXYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-8-11(9-6-2)12(10-7-3)13(14)15-4/h5-7H,1-3,8-10H2,4H3.
What are the key properties of methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate?
methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate has a molecular weight of 206.28 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis(prop-2-enyl)hexa-2,5-dienoate is sourced from PubChem (CID 169409357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).