(4R)-1-chloro-4-(triethoxymethyl)dodecane

C19H39ClO3 — CID 150029732

IUPAC(4R)-1-chloro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCC[C@H](CCCCl)C(OCC)(OCC)OCC
InChIInChI=1S/C19H39ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3/t18-/m1/s1
InChIKeyDGZPBRFJRXDRDD-GOSISDBHSA-N
MW350.97 g/mol
LogP6.14
Rot. Bonds17

About (4R)-1-chloro-4-(triethoxymethyl)dodecane

(4R)-1-chloro-4-(triethoxymethyl)dodecane (PubChem CID 150029732) has the molecular formula C19H39ClO3 and a molecular weight of 350.97 g/mol. Its IUPAC name is (4R)-1-chloro-4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Name(4R)-1-chloro-4-(triethoxymethyl)dodecane
PubChem CID150029732
Molecular FormulaC19H39ClO3
Molecular Weight350.97 g/mol
Exact Mass350.26
IUPAC Name(4R)-1-chloro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCC[C@H](CCCCl)C(OCC)(OCC)OCC
InChIInChI=1S/C19H39ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3/t18-/m1/s1
InChIKeyDGZPBRFJRXDRDD-GOSISDBHSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.97
LogP ≤ 56.14
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

1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931

Frequently Asked Questions

What is the IUPAC name of (4R)-1-chloro-4-(triethoxymethyl)dodecane?
The IUPAC name of (4R)-1-chloro-4-(triethoxymethyl)dodecane (CID 150029732) is (4R)-1-chloro-4-(triethoxymethyl)dodecane.
What is the SMILES notation for (4R)-1-chloro-4-(triethoxymethyl)dodecane?
The canonical SMILES for (4R)-1-chloro-4-(triethoxymethyl)dodecane is CCCCCCCC[C@H](CCCCl)C(OCC)(OCC)OCC.
What is the InChIKey of (4R)-1-chloro-4-(triethoxymethyl)dodecane?
The InChIKey is DGZPBRFJRXDRDD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H39ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (4R)-1-chloro-4-(triethoxymethyl)dodecane?
(4R)-1-chloro-4-(triethoxymethyl)dodecane has a molecular weight of 350.97 g/mol, XLogP of 6.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-chloro-4-(triethoxymethyl)dodecane is sourced from PubChem (CID 150029732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).