3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid

C23H40O6 — CID 21492404

IUPAC3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid
SMILESCCCCCCCCCCCCCCC#CC(O)(CC(=O)O)C(C)OCC(=O)O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,18-21(24)25)20(2)29-19-22(26)27/h20,28H,3-15,18-19H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyWRBAPCAHFKTTQU-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.78
Rot. Bonds18

About 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid

3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid (PubChem CID 21492404) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid
PubChem CID21492404
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid
SMILESCCCCCCCCCCCCCCC#CC(O)(CC(=O)O)C(C)OCC(=O)O
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,18-21(24)25)20(2)29-19-22(26)27/h20,28H,3-15,18-19H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyWRBAPCAHFKTTQU-UHFFFAOYSA-N
XLogP4.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;tetradec-7-yne
CID 90353944
2-(1-undecoxyethoxy)acetic acid
CID 122610996
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
octadeca-4,8-diynoic acid
CID 5312650
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
2-non-3-ynoxybutanoic acid
CID 175496294
2-methoxyhexadec-4-ynoic acid
CID 71444531
4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
CID 15003142
docosa-4,6-diynoic acid
CID 155657987
icosa-3,7-diynoic acid
CID 164519599

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid?
The IUPAC name of 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid (CID 21492404) is 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid.
What is the SMILES notation for 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid?
The canonical SMILES for 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid is CCCCCCCCCCCCCCC#CC(O)(CC(=O)O)C(C)OCC(=O)O.
What is the InChIKey of 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid?
The InChIKey is WRBAPCAHFKTTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,18-21(24)25)20(2)29-19-22(26)27/h20,28H,3-15,18-19H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid?
3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.78, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethoxy)ethyl]-3-hydroxynonadec-4-ynoic acid is sourced from PubChem (CID 21492404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).