3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate

C11H5Cl17O2 — CID 91102486

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate
SMILESCC(OC=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H5Cl17O2/c1-3(30-2-29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2-3H,1H3
InChIKeyYMXMFVYGDKSBJM-UHFFFAOYSA-N
MW771.86 g/mol
LogP10.14
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate (PubChem CID 91102486) has the molecular formula C11H5Cl17O2 and a molecular weight of 771.86 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate
PubChem CID91102486
Molecular FormulaC11H5Cl17O2
Molecular Weight771.86 g/mol
Exact Mass763.50
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate
SMILESCC(OC=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H5Cl17O2/c1-3(30-2-29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2-3H,1H3
InChIKeyYMXMFVYGDKSBJM-UHFFFAOYSA-N
XLogP10.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate with MolForge

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Related Compounds

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CID 87244754
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CID 173325255
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontachlorohexadecane
CID 172862092
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecachlorodecanal
CID 173310299
propan-2-yl formate;dihydrochloride
CID 141306590
1,2,2,3,3,4,4,5,5,6,6,6-dodecachlorohexan-1-ol
CID 87603621
1-[2-(2,2,2-trichloroethoxy)ethoxy]ethyl formate
CID 90948172
[(2S,3S)-2-chloropentan-3-yl] formate
CID 130737322
1-iodoethyl formate
CID 54523341
1-formyloxyethylphosphonic acid
CID 174693537
(1-chloro-1-oxopropan-2-yl) formate
CID 89290637
4-formyloxypentan-2-yl formate
CID 123880614

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate (CID 91102486) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate is CC(OC=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate?
The InChIKey is YMXMFVYGDKSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl17O2/c1-3(30-2-29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2-3H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate has a molecular weight of 771.86 g/mol, XLogP of 10.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate is sourced from PubChem (CID 91102486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).