cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one

C34H64O4 — CID 154998610

IUPACcyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one
SMILESCC1CC(=O)CCCCCCCCCCC(O)(O)CC1C.O=C1CCCCCCCCCCCCCCC1
InChIInChI=1S/C18H34O3.C16H30O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20,21)14-16(15)2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h15-16,20-21H,3-14H2,1-2H3;1-15H2
InChIKeySIWJUMDHVYCEPK-UHFFFAOYSA-N
MW536.88 g/mol
LogP9.62
Rot. Bonds

About cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one

cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one (PubChem CID 154998610) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one.

Molecular Properties

Compound Namecyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one
PubChem CID154998610
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Namecyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one
SMILESCC1CC(=O)CCCCCCCCCCC(O)(O)CC1C.O=C1CCCCCCCCCCCCCCC1
InChIInChI=1S/C18H34O3.C16H30O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20,21)14-16(15)2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h15-16,20-21H,3-14H2,1-2H3;1-15H2
InChIKeySIWJUMDHVYCEPK-UHFFFAOYSA-N
XLogP9.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one?
The IUPAC name of cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one (CID 154998610) is cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one.
What is the SMILES notation for cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one?
The canonical SMILES for cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one is CC1CC(=O)CCCCCCCCCCC(O)(O)CC1C.O=C1CCCCCCCCCCCCCCC1.
What is the InChIKey of cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one?
The InChIKey is SIWJUMDHVYCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3.C16H30O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20,21)14-16(15)2;17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h15-16,20-21H,3-14H2,1-2H3;1-15H2.
What are the key properties of cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one?
cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one has a molecular weight of 536.88 g/mol, XLogP of 9.62, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexadecanone;6,6-dihydroxy-3,4-dimethylcyclohexadecan-1-one is sourced from PubChem (CID 154998610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).