ethyl 4-hydroxytetradec-5-ynoate

C16H28O3 — CID 19734178

IUPACethyl 4-hydroxytetradec-5-ynoate
SMILESCCCCCCCCC#CC(O)CCC(=O)OCC
InChIInChI=1S/C16H28O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h15,17H,3-10,13-14H2,1-2H3
InChIKeyAVCBSMDNVLFETM-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.44
Rot. Bonds10

About ethyl 4-hydroxytetradec-5-ynoate

ethyl 4-hydroxytetradec-5-ynoate (PubChem CID 19734178) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 4-hydroxytetradec-5-ynoate.

Molecular Properties

Compound Nameethyl 4-hydroxytetradec-5-ynoate
PubChem CID19734178
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 4-hydroxytetradec-5-ynoate
SMILESCCCCCCCCC#CC(O)CCC(=O)OCC
InChIInChI=1S/C16H28O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h15,17H,3-10,13-14H2,1-2H3
InChIKeyAVCBSMDNVLFETM-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (4R,5R,8R,9R)-4,5,8,9-tetrahydroxytricos-12-ynoate
CID 11812276
4-hydroxytetradec-5-ynoate
CID 19734163
ethyl 2-[(13R)-13-hydroxyheptadec-11-ynoxy]acetate
CID 87985186
ethyl undec-5-ynoate
CID 135056494
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
ethyl 9,9-dibutoxynon-7-ynoate
CID 138520163
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 5-hydroxyhexadecanoate
CID 171612820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxytetradec-5-ynoate?
The IUPAC name of ethyl 4-hydroxytetradec-5-ynoate (CID 19734178) is ethyl 4-hydroxytetradec-5-ynoate.
What is the SMILES notation for ethyl 4-hydroxytetradec-5-ynoate?
The canonical SMILES for ethyl 4-hydroxytetradec-5-ynoate is CCCCCCCCC#CC(O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-hydroxytetradec-5-ynoate?
The InChIKey is AVCBSMDNVLFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h15,17H,3-10,13-14H2,1-2H3.
What are the key properties of ethyl 4-hydroxytetradec-5-ynoate?
ethyl 4-hydroxytetradec-5-ynoate has a molecular weight of 268.40 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxytetradec-5-ynoate is sourced from PubChem (CID 19734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).