methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate

C10H16O3 — CID 101409400

IUPACmethyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate
SMILESC=CC(/C=C/C(C)C)OC(=O)OC
InChIInChI=1S/C10H16O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5-9H,1H2,2-4H3/b7-6+
InChIKeyUJTCCPXKKMOAKH-VOTSOKGWSA-N
MW184.23 g/mol
LogP2.54
Rot. Bonds4

About methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate

methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate (PubChem CID 101409400) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate
PubChem CID101409400
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate
SMILESC=CC(/C=C/C(C)C)OC(=O)OC
InChIInChI=1S/C10H16O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5-9H,1H2,2-4H3/b7-6+
InChIKeyUJTCCPXKKMOAKH-VOTSOKGWSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate?
The IUPAC name of methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate (CID 101409400) is methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate.
What is the SMILES notation for methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate?
The canonical SMILES for methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate is C=CC(/C=C/C(C)C)OC(=O)OC.
What is the InChIKey of methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate?
The InChIKey is UJTCCPXKKMOAKH-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-9(7-6-8(2)3)13-10(11)12-4/h5-9H,1H2,2-4H3/b7-6+.
What are the key properties of methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate?
methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate has a molecular weight of 184.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(4E)-6-methylhepta-1,4-dien-3-yl] carbonate is sourced from PubChem (CID 101409400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).