9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one

C29H56O4 — CID 160625348

IUPAC9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
SMILESCCCCCCCCC=CCCCCCCCCC(O)(C(=O)CCCCCCC)C(O)CO
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(33,28(32)26-30)27(31)24-22-20-8-6-4-2/h13-14,28,30,32-33H,3-12,15-26H2,1-2H3
InChIKeyRHFNRYPRFDIUHO-UHFFFAOYSA-N
MW468.76 g/mol
LogP7.43
Rot. Bonds25

About 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one

9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one (PubChem CID 160625348) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one.

Molecular Properties

Compound Name9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
PubChem CID160625348
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
SMILESCCCCCCCCC=CCCCCCCCCC(O)(C(=O)CCCCCCC)C(O)CO
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(33,28(32)26-30)27(31)24-22-20-8-6-4-2/h13-14,28,30,32-33H,3-12,15-26H2,1-2H3
InChIKeyRHFNRYPRFDIUHO-UHFFFAOYSA-N
XLogP7.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778

Frequently Asked Questions

What is the IUPAC name of 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one?
The IUPAC name of 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one (CID 160625348) is 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one.
What is the SMILES notation for 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one?
The canonical SMILES for 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one is CCCCCCCCC=CCCCCCCCCC(O)(C(=O)CCCCCCC)C(O)CO.
What is the InChIKey of 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one?
The InChIKey is RHFNRYPRFDIUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(33,28(32)26-30)27(31)24-22-20-8-6-4-2/h13-14,28,30,32-33H,3-12,15-26H2,1-2H3.
What are the key properties of 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one?
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one has a molecular weight of 468.76 g/mol, XLogP of 7.43, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one is sourced from PubChem (CID 160625348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).