2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid

C22H40O3 — CID 10831856

IUPAC2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](CCCCCCCCCCCCCC)CO1
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(25-18-20)19(2)22(23)24/h20-21H,2-18H2,1H3,(H,23,24)/t20-,21+/m1/s1
InChIKeyJVUVFTAVJAUNOJ-RTWAWAEBSA-N
MW352.56 g/mol
LogP6.51
Rot. Bonds15

About 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid

2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid (PubChem CID 10831856) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid
PubChem CID10831856
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](CCCCCCCCCCCCCC)CO1
InChIInChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(25-18-20)19(2)22(23)24/h20-21H,2-18H2,1H3,(H,23,24)/t20-,21+/m1/s1
InChIKeyJVUVFTAVJAUNOJ-RTWAWAEBSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid (CID 10831856) is 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@H](CCCCCCCCCCCCCC)CO1.
What is the InChIKey of 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid?
The InChIKey is JVUVFTAVJAUNOJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(25-18-20)19(2)22(23)24/h20-21H,2-18H2,1H3,(H,23,24)/t20-,21+/m1/s1.
What are the key properties of 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid?
2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid has a molecular weight of 352.56 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-tetradecyloxan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10831856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).