(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate

C10H15ClO3 — CID 15416654

IUPAC(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate
SMILESCC#CC(C)(CCCCl)OC(=O)OC
InChIInChI=1S/C10H15ClO3/c1-4-6-10(2,7-5-8-11)14-9(12)13-3/h5,7-8H2,1-3H3
InChIKeyIHHHQYHQCXVQMD-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.57
Rot. Bonds4

About (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate

(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate (PubChem CID 15416654) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate.

Molecular Properties

Compound Name(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate
PubChem CID15416654
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate
SMILESCC#CC(C)(CCCCl)OC(=O)OC
InChIInChI=1S/C10H15ClO3/c1-4-6-10(2,7-5-8-11)14-9(12)13-3/h5,7-8H2,1-3H3
InChIKeyIHHHQYHQCXVQMD-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate?
The IUPAC name of (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate (CID 15416654) is (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate.
What is the SMILES notation for (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate?
The canonical SMILES for (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate is CC#CC(C)(CCCCl)OC(=O)OC.
What is the InChIKey of (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate?
The InChIKey is IHHHQYHQCXVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-4-6-10(2,7-5-8-11)14-9(12)13-3/h5,7-8H2,1-3H3.
What are the key properties of (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate?
(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate has a molecular weight of 218.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate is sourced from PubChem (CID 15416654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).