(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one

C33H66O3 — CID 122706175

IUPAC(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC
InChIInChI=1S/C33H66O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-32,34-35H,4-29H2,1-3H3/t30-,31+,32+/m0/s1
InChIKeyLSASFXRIJLRCGG-DCMFLLSESA-N
MW510.89 g/mol
LogP10.10
Rot. Bonds29

About (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one

(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one (PubChem CID 122706175) has the molecular formula C33H66O3 and a molecular weight of 510.89 g/mol. Its IUPAC name is (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one.

Molecular Properties

Compound Name(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one
PubChem CID122706175
Molecular FormulaC33H66O3
Molecular Weight510.89 g/mol
Exact Mass510.50
IUPAC Name(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC
InChIInChI=1S/C33H66O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-32,34-35H,4-29H2,1-3H3/t30-,31+,32+/m0/s1
InChIKeyLSASFXRIJLRCGG-DCMFLLSESA-N
XLogP10.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one?
The IUPAC name of (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one (CID 122706175) is (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one.
What is the SMILES notation for (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one?
The canonical SMILES for (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC.
What is the InChIKey of (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one?
The InChIKey is LSASFXRIJLRCGG-DCMFLLSESA-N. The full InChI is InChI=1S/C33H66O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-32,34-35H,4-29H2,1-3H3/t30-,31+,32+/m0/s1.
What are the key properties of (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one?
(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one has a molecular weight of 510.89 g/mol, XLogP of 10.10, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one is sourced from PubChem (CID 122706175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).