methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate

C13H22O4 — CID 10083096

IUPACmethyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)CC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-11(6-4-5-7-12(14)15-3)10-13(2)16-8-9-17-13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyNEJWQJJSRHVWPA-FNORWQNLSA-N
MW242.31 g/mol
LogP2.29
Rot. Bonds6

About methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate

methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate (PubChem CID 10083096) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate
PubChem CID10083096
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate
SMILESCOC(=O)/C=C/CCC(C)CC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-11(6-4-5-7-12(14)15-3)10-13(2)16-8-9-17-13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyNEJWQJJSRHVWPA-FNORWQNLSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Heptenoic acid, 2-ethylhexyl ester
CID 91704717
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
CID 11447820
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
ethyl (E)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-2-enoate
CID 101549962

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate?
The IUPAC name of methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate (CID 10083096) is methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate.
What is the SMILES notation for methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate?
The canonical SMILES for methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate is COC(=O)/C=C/CCC(C)CC1(C)OCCO1.
What is the InChIKey of methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate?
The InChIKey is NEJWQJJSRHVWPA-FNORWQNLSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(6-4-5-7-12(14)15-3)10-13(2)16-8-9-17-13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate?
methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-2-enoate is sourced from PubChem (CID 10083096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).