14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid

C19H34O6 — CID 19743156

IUPAC14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid
SMILESC=C(CCCCCCCCCCCCC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C19H34O6/c1-16(19(24)25-15-17(21)14-20)12-10-8-6-4-2-3-5-7-9-11-13-18(22)23/h17,20-21H,1-15H2,(H,22,23)
InChIKeyAGIBUWMUZTZRQD-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.20
Rot. Bonds17

About 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid

14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid (PubChem CID 19743156) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid.

Molecular Properties

Compound Name14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid
PubChem CID19743156
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid
SMILESC=C(CCCCCCCCCCCCC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C19H34O6/c1-16(19(24)25-15-17(21)14-20)12-10-8-6-4-2-3-5-7-9-11-13-18(22)23/h17,20-21H,1-15H2,(H,22,23)
InChIKeyAGIBUWMUZTZRQD-UHFFFAOYSA-N
XLogP3.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 50941946
2,3-dihydroxypropyl (Z)-10-methyloctadec-9-enoate
CID 21597408
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
CID 162915597
2-[[(2R)-2-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]methyl]prop-2-enoic acid
CID 162964615
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
CID 163024862
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 168287
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 168582
12-Hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454507
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
CID 170851902
ethyl (7R)-7-hydroxy-2-methylidenedodecanoate
CID 15258413
1-(2,3-Dihydroxypropyl) 4-dodecyl 2-methylidenebutanedioate
CID 71341292

Frequently Asked Questions

What is the IUPAC name of 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid?
The IUPAC name of 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid (CID 19743156) is 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid.
What is the SMILES notation for 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid?
The canonical SMILES for 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid is C=C(CCCCCCCCCCCCC(=O)O)C(=O)OCC(O)CO.
What is the InChIKey of 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid?
The InChIKey is AGIBUWMUZTZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-16(19(24)25-15-17(21)14-20)12-10-8-6-4-2-3-5-7-9-11-13-18(22)23/h17,20-21H,1-15H2,(H,22,23).
What are the key properties of 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid?
14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.20, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,3-dihydroxypropoxycarbonyl)pentadec-14-enoic acid is sourced from PubChem (CID 19743156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).