(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate

C9H14O4 — CID 58183699

IUPAC(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1COCCC(C)O1
InChIInChI=1S/C9H14O4/c1-3-8(10)13-9-6-11-5-4-7(2)12-9/h3,7,9H,1,4-6H2,2H3
InChIKeyFRCXHQUNVQUFNZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds2

About (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate

(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate (PubChem CID 58183699) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate
PubChem CID58183699
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1COCCC(C)O1
InChIInChI=1S/C9H14O4/c1-3-8(10)13-9-6-11-5-4-7(2)12-9/h3,7,9H,1,4-6H2,2H3
InChIKeyFRCXHQUNVQUFNZ-UHFFFAOYSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate?
The IUPAC name of (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate (CID 58183699) is (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate.
What is the SMILES notation for (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate?
The canonical SMILES for (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate is C=CC(=O)OC1COCCC(C)O1.
What is the InChIKey of (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate?
The InChIKey is FRCXHQUNVQUFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-8(10)13-9-6-11-5-4-7(2)12-9/h3,7,9H,1,4-6H2,2H3.
What are the key properties of (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate?
(7-methyl-1,4-dioxepan-2-yl) prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1,4-dioxepan-2-yl) prop-2-enoate is sourced from PubChem (CID 58183699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).