(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate

C29H58O4 — CID 10367472

IUPAC(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCC
InChIInChI=1S/C29H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(31)33-28(26-30)27-32-25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3
InChIKeyRBWMBKYZXPTUQU-UHFFFAOYSA-N
MW470.78 g/mol
LogP8.53
Rot. Bonds27

About (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate

(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate (PubChem CID 10367472) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate.

Molecular Properties

Compound Name(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
PubChem CID10367472
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Name(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCC
InChIInChI=1S/C29H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(31)33-28(26-30)27-32-25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3
InChIKeyRBWMBKYZXPTUQU-UHFFFAOYSA-N
XLogP8.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
CID 164503226
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate?
The IUPAC name of (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate (CID 10367472) is (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate.
What is the SMILES notation for (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate?
The canonical SMILES for (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCC.
What is the InChIKey of (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate?
The InChIKey is RBWMBKYZXPTUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(31)33-28(26-30)27-32-25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3.
What are the key properties of (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate?
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate has a molecular weight of 470.78 g/mol, XLogP of 8.53, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate is sourced from PubChem (CID 10367472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).