1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene

C38H76O7 — CID 87073141

IUPAC1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCC(=O)OCCO.CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H42O4.C14H28O3.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23;1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15;1-3-2/h20,22-23H,2-19H2,1H3;15H,2-13H2,1H3;3H,1H2,2H3
InChIKeyKVRXMXUBTFMTFV-UHFFFAOYSA-N
MW645.02 g/mol
LogP9.78
Rot. Bonds31

About 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene

1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene (PubChem CID 87073141) has the molecular formula C38H76O7 and a molecular weight of 645.02 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene
PubChem CID87073141
Molecular FormulaC38H76O7
Molecular Weight645.02 g/mol
Exact Mass644.56
IUPAC Name1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCC(=O)OCCO.CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H42O4.C14H28O3.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23;1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15;1-3-2/h20,22-23H,2-19H2,1H3;15H,2-13H2,1H3;3H,1H2,2H3
InChIKeyKVRXMXUBTFMTFV-UHFFFAOYSA-N
XLogP9.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-hydroxyethyl hexadecanoate
CID 87221064
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene?
The IUPAC name of 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene (CID 87073141) is 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene?
The canonical SMILES for 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene is C=CC.CCCCCCCCCCCC(=O)OCCO.CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene?
The InChIKey is KVRXMXUBTFMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4.C14H28O3.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23;1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15;1-3-2/h20,22-23H,2-19H2,1H3;15H,2-13H2,1H3;3H,1H2,2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene?
1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene has a molecular weight of 645.02 g/mol, XLogP of 9.78, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene is sourced from PubChem (CID 87073141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).