methyl 6-methylheptyl carbonate;prop-2-enoic acid

C13H24O5 — CID 175279781

IUPACmethyl 6-methylheptyl carbonate;prop-2-enoic acid
SMILESC=CC(=O)O.COC(=O)OCCCCCC(C)C
InChIInChI=1S/C10H20O3.C3H4O2/c1-9(2)7-5-4-6-8-13-10(11)12-3;1-2-3(4)5/h9H,4-8H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyNPYLJBPJEHEFOV-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.24
Rot. Bonds7

About methyl 6-methylheptyl carbonate;prop-2-enoic acid

methyl 6-methylheptyl carbonate;prop-2-enoic acid (PubChem CID 175279781) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 6-methylheptyl carbonate;prop-2-enoic acid.

Molecular Properties

Compound Namemethyl 6-methylheptyl carbonate;prop-2-enoic acid
PubChem CID175279781
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl 6-methylheptyl carbonate;prop-2-enoic acid
SMILESC=CC(=O)O.COC(=O)OCCCCCC(C)C
InChIInChI=1S/C10H20O3.C3H4O2/c1-9(2)7-5-4-6-8-13-10(11)12-3;1-2-3(4)5/h9H,4-8H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyNPYLJBPJEHEFOV-UHFFFAOYSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
bis(8-methylnonyl) carbonate
CID 23302119
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
6-methylheptyl dodecanoate;prop-2-enoic acid
CID 174662232
6-methoxycarbonyloxyhexyl methyl carbonate
CID 20656357
7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylheptyl carbonate;prop-2-enoic acid?
The IUPAC name of methyl 6-methylheptyl carbonate;prop-2-enoic acid (CID 175279781) is methyl 6-methylheptyl carbonate;prop-2-enoic acid.
What is the SMILES notation for methyl 6-methylheptyl carbonate;prop-2-enoic acid?
The canonical SMILES for methyl 6-methylheptyl carbonate;prop-2-enoic acid is C=CC(=O)O.COC(=O)OCCCCCC(C)C.
What is the InChIKey of methyl 6-methylheptyl carbonate;prop-2-enoic acid?
The InChIKey is NPYLJBPJEHEFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C3H4O2/c1-9(2)7-5-4-6-8-13-10(11)12-3;1-2-3(4)5/h9H,4-8H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of methyl 6-methylheptyl carbonate;prop-2-enoic acid?
methyl 6-methylheptyl carbonate;prop-2-enoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylheptyl carbonate;prop-2-enoic acid is sourced from PubChem (CID 175279781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).