methyl octa-1,7-dien-3-yl carbonate

C10H16O3 — CID 11332869

IUPACmethyl octa-1,7-dien-3-yl carbonate
SMILESC=CCCCC(C=C)OC(=O)OC
InChIInChI=1S/C10H16O3/c1-4-6-7-8-9(5-2)13-10(11)12-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyCSGDUCAYXDYXOV-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.68
Rot. Bonds6

About methyl octa-1,7-dien-3-yl carbonate

methyl octa-1,7-dien-3-yl carbonate (PubChem CID 11332869) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl octa-1,7-dien-3-yl carbonate.

Molecular Properties

Compound Namemethyl octa-1,7-dien-3-yl carbonate
PubChem CID11332869
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl octa-1,7-dien-3-yl carbonate
SMILESC=CCCCC(C=C)OC(=O)OC
InChIInChI=1S/C10H16O3/c1-4-6-7-8-9(5-2)13-10(11)12-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyCSGDUCAYXDYXOV-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl octa-1,7-dien-3-yl carbonate?
The IUPAC name of methyl octa-1,7-dien-3-yl carbonate (CID 11332869) is methyl octa-1,7-dien-3-yl carbonate.
What is the SMILES notation for methyl octa-1,7-dien-3-yl carbonate?
The canonical SMILES for methyl octa-1,7-dien-3-yl carbonate is C=CCCCC(C=C)OC(=O)OC.
What is the InChIKey of methyl octa-1,7-dien-3-yl carbonate?
The InChIKey is CSGDUCAYXDYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-8-9(5-2)13-10(11)12-3/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of methyl octa-1,7-dien-3-yl carbonate?
methyl octa-1,7-dien-3-yl carbonate has a molecular weight of 184.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octa-1,7-dien-3-yl carbonate is sourced from PubChem (CID 11332869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).