1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol

C30H60O6 — CID 101028718

IUPAC1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
SMILESCCCCCCCCCCOCC(O)COC/C=C\COCC(O)COCCCCCCCCCC
InChIInChI=1S/C30H60O6/c1-3-5-7-9-11-13-15-17-21-33-25-29(31)27-35-23-19-20-24-36-28-30(32)26-34-22-18-16-14-12-10-8-6-4-2/h19-20,29-32H,3-18,21-28H2,1-2H3/b20-19-
InChIKeyVVDMHJWEJITVHB-VXPUYCOJSA-N
MW516.80 g/mol
LogP6.61
Rot. Bonds30

About 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol

1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol (PubChem CID 101028718) has the molecular formula C30H60O6 and a molecular weight of 516.80 g/mol. Its IUPAC name is 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol.

Molecular Properties

Compound Name1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
PubChem CID101028718
Molecular FormulaC30H60O6
Molecular Weight516.80 g/mol
Exact Mass516.44
IUPAC Name1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
SMILESCCCCCCCCCCOCC(O)COC/C=C\COCC(O)COCCCCCCCCCC
InChIInChI=1S/C30H60O6/c1-3-5-7-9-11-13-15-17-21-33-25-29(31)27-35-23-19-20-24-36-28-30(32)26-34-22-18-16-14-12-10-8-6-4-2/h19-20,29-32H,3-18,21-28H2,1-2H3/b20-19-
InChIKeyVVDMHJWEJITVHB-VXPUYCOJSA-N
XLogP6.61
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-octoxydecan-2-ol
CID 57119039
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-octadecoxyicosan-2-ol
CID 88758338

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol?
The IUPAC name of 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol (CID 101028718) is 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol.
What is the SMILES notation for 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol?
The canonical SMILES for 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol is CCCCCCCCCCOCC(O)COC/C=C\COCC(O)COCCCCCCCCCC.
What is the InChIKey of 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol?
The InChIKey is VVDMHJWEJITVHB-VXPUYCOJSA-N. The full InChI is InChI=1S/C30H60O6/c1-3-5-7-9-11-13-15-17-21-33-25-29(31)27-35-23-19-20-24-36-28-30(32)26-34-22-18-16-14-12-10-8-6-4-2/h19-20,29-32H,3-18,21-28H2,1-2H3/b20-19-.
What are the key properties of 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol?
1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol has a molecular weight of 516.80 g/mol, XLogP of 6.61, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol is sourced from PubChem (CID 101028718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).