(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol

C21H44O2 — CID 58388501

IUPAC(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol
SMILESCC(CCCCCCCCCO)CC[C@H](C)C[C@@H](C)CCCO
InChIInChI=1S/C21H44O2/c1-19(12-9-7-5-4-6-8-10-16-22)14-15-21(3)18-20(2)13-11-17-23/h19-23H,4-18H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyAMUXIDAJEFKERJ-AKQSQHNNSA-N
MW328.58 g/mol
LogP5.95
Rot. Bonds17

About (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol

(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol (PubChem CID 58388501) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol.

Molecular Properties

Compound Name(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol
PubChem CID58388501
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol
SMILESCC(CCCCCCCCCO)CC[C@H](C)C[C@@H](C)CCCO
InChIInChI=1S/C21H44O2/c1-19(12-9-7-5-4-6-8-10-16-22)14-15-21(3)18-20(2)13-11-17-23/h19-23H,4-18H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyAMUXIDAJEFKERJ-AKQSQHNNSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,12-dimethylicosane-1,20-diol
CID 170848864
(7R,9S)-7,9-dimethylhexadecan-1-ol
CID 11196523
(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol
CID 58388493
3-methyldecane-1,10-diol
CID 22596513
2,4-dimethylheptane-1,7-diol
CID 175358767
(4S,6S)-4,6-dimethyloctan-1-ol
CID 92950690
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
10-methylhexadecan-1-ol
CID 10244159
7-methylpentadecan-1-ol
CID 18427312
6-methylhexadecan-1-ol
CID 22027437
9-methylhexadecan-1-ol
CID 22027455
(6S)-6-methyloctadecan-1-ol
CID 162994676

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol?
The IUPAC name of (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol (CID 58388501) is (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol.
What is the SMILES notation for (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol?
The canonical SMILES for (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol is CC(CCCCCCCCCO)CC[C@H](C)C[C@@H](C)CCCO.
What is the InChIKey of (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol?
The InChIKey is AMUXIDAJEFKERJ-AKQSQHNNSA-N. The full InChI is InChI=1S/C21H44O2/c1-19(12-9-7-5-4-6-8-10-16-22)14-15-21(3)18-20(2)13-11-17-23/h19-23H,4-18H2,1-3H3/t19?,20-,21-/m0/s1.
What are the key properties of (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol?
(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol has a molecular weight of 328.58 g/mol, XLogP of 5.95, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6,9-trimethyloctadecane-1,18-diol is sourced from PubChem (CID 58388501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).