13-chloro-1,1,1-trimethoxytridecane

C16H33ClO3 — CID 150619368

IUPAC13-chloro-1,1,1-trimethoxytridecane
SMILESCOC(CCCCCCCCCCCCCl)(OC)OC
InChIInChI=1S/C16H33ClO3/c1-18-16(19-2,20-3)14-12-10-8-6-4-5-7-9-11-13-15-17/h4-15H2,1-3H3
InChIKeyIVOLTVDVSNJLCE-UHFFFAOYSA-N
MW308.89 g/mol
LogP5.11
Rot. Bonds15

About 13-chloro-1,1,1-trimethoxytridecane

13-chloro-1,1,1-trimethoxytridecane (PubChem CID 150619368) has the molecular formula C16H33ClO3 and a molecular weight of 308.89 g/mol. Its IUPAC name is 13-chloro-1,1,1-trimethoxytridecane.

Molecular Properties

Compound Name13-chloro-1,1,1-trimethoxytridecane
PubChem CID150619368
Molecular FormulaC16H33ClO3
Molecular Weight308.89 g/mol
Exact Mass308.21
IUPAC Name13-chloro-1,1,1-trimethoxytridecane
SMILESCOC(CCCCCCCCCCCCCl)(OC)OC
InChIInChI=1S/C16H33ClO3/c1-18-16(19-2,20-3)14-12-10-8-6-4-5-7-9-11-13-15-17/h4-15H2,1-3H3
InChIKeyIVOLTVDVSNJLCE-UHFFFAOYSA-N
XLogP5.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1,1,1,23,23,23-hexamethoxytricosane
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1,1,1,27,27,27-hexamethoxyheptacosane
CID 150189125
1,1,1,25,25,25-hexamethoxypentacosane
CID 151063523
1,1,1-trimethoxytridecane
CID 102481821
CID 53438226
CID 53438226
1,1,1,12-tetrachlorododecane
CID 169446882
1,1,1,21-tetrachlorohenicosane
CID 121232970
1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine
CID 151041000
1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane
CID 151648189
N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine
CID 152542530
1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane
CID 151026166

Frequently Asked Questions

What is the IUPAC name of 13-chloro-1,1,1-trimethoxytridecane?
The IUPAC name of 13-chloro-1,1,1-trimethoxytridecane (CID 150619368) is 13-chloro-1,1,1-trimethoxytridecane.
What is the SMILES notation for 13-chloro-1,1,1-trimethoxytridecane?
The canonical SMILES for 13-chloro-1,1,1-trimethoxytridecane is COC(CCCCCCCCCCCCCl)(OC)OC.
What is the InChIKey of 13-chloro-1,1,1-trimethoxytridecane?
The InChIKey is IVOLTVDVSNJLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33ClO3/c1-18-16(19-2,20-3)14-12-10-8-6-4-5-7-9-11-13-15-17/h4-15H2,1-3H3.
What are the key properties of 13-chloro-1,1,1-trimethoxytridecane?
13-chloro-1,1,1-trimethoxytridecane has a molecular weight of 308.89 g/mol, XLogP of 5.11, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-1,1,1-trimethoxytridecane is sourced from PubChem (CID 150619368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).