(2S)-2-(12-chlorododecanoyloxy)propanoic acid

C15H27ClO4 — CID 156644042

IUPAC(2S)-2-(12-chlorododecanoyloxy)propanoic acid
SMILESC[C@H](OC(=O)CCCCCCCCCCCCl)C(=O)O
InChIInChI=1S/C15H27ClO4/c1-13(15(18)19)20-14(17)11-9-7-5-3-2-4-6-8-10-12-16/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeySFJAMELRYCBOPH-ZDUSSCGKSA-N
MW306.83 g/mol
LogP4.14
Rot. Bonds13

About (2S)-2-(12-chlorododecanoyloxy)propanoic acid

(2S)-2-(12-chlorododecanoyloxy)propanoic acid (PubChem CID 156644042) has the molecular formula C15H27ClO4 and a molecular weight of 306.83 g/mol. Its IUPAC name is (2S)-2-(12-chlorododecanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(12-chlorododecanoyloxy)propanoic acid
PubChem CID156644042
Molecular FormulaC15H27ClO4
Molecular Weight306.83 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-(12-chlorododecanoyloxy)propanoic acid
SMILESC[C@H](OC(=O)CCCCCCCCCCCCl)C(=O)O
InChIInChI=1S/C15H27ClO4/c1-13(15(18)19)20-14(17)11-9-7-5-3-2-4-6-8-10-12-16/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeySFJAMELRYCBOPH-ZDUSSCGKSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[(Z)-icos-11-enoyl]oxypropanoic acid
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bis(3-oxobutan-2-yl) decanedioate
CID 91738909
propan-2-yl 4-chlorobutanoate
CID 527700
methyl 7-chloroheptanoate
CID 529989
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate
CID 174798937
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tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(12-chlorododecanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-(12-chlorododecanoyloxy)propanoic acid (CID 156644042) is (2S)-2-(12-chlorododecanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-(12-chlorododecanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-(12-chlorododecanoyloxy)propanoic acid is C[C@H](OC(=O)CCCCCCCCCCCCl)C(=O)O.
What is the InChIKey of (2S)-2-(12-chlorododecanoyloxy)propanoic acid?
The InChIKey is SFJAMELRYCBOPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27ClO4/c1-13(15(18)19)20-14(17)11-9-7-5-3-2-4-6-8-10-12-16/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(12-chlorododecanoyloxy)propanoic acid?
(2S)-2-(12-chlorododecanoyloxy)propanoic acid has a molecular weight of 306.83 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(12-chlorododecanoyloxy)propanoic acid is sourced from PubChem (CID 156644042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).