(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol

C19H39ClO2 — CID 98160403

IUPAC(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol
SMILESCCCCCCCC[C@@H](CCCCCC)COC[C@H](O)CCl
InChIInChI=1S/C19H39ClO2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)16-22-17-19(21)15-20/h18-19,21H,3-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyDODRJNKBRSCYMP-RTBURBONSA-N
MW334.97 g/mol
LogP5.94
Rot. Bonds17

About (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol

(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol (PubChem CID 98160403) has the molecular formula C19H39ClO2 and a molecular weight of 334.97 g/mol. Its IUPAC name is (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol
PubChem CID98160403
Molecular FormulaC19H39ClO2
Molecular Weight334.97 g/mol
Exact Mass334.26
IUPAC Name(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol
SMILESCCCCCCCC[C@@H](CCCCCC)COC[C@H](O)CCl
InChIInChI=1S/C19H39ClO2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)16-22-17-19(21)15-20/h18-19,21H,3-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyDODRJNKBRSCYMP-RTBURBONSA-N
XLogP5.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol (CID 98160403) is (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol is CCCCCCCC[C@@H](CCCCCC)COC[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol?
The InChIKey is DODRJNKBRSCYMP-RTBURBONSA-N. The full InChI is InChI=1S/C19H39ClO2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)16-22-17-19(21)15-20/h18-19,21H,3-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol?
(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol has a molecular weight of 334.97 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol is sourced from PubChem (CID 98160403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).