(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol

C20H42O — CID 155226811

IUPAC(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol
SMILESCCC[C@H](CC)CC[C@@H](C)CCCCCC[C@@](C)(O)CC
InChIInChI=1S/C20H42O/c1-6-13-19(7-2)16-15-18(4)14-11-9-10-12-17-20(5,21)8-3/h18-19,21H,6-17H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyVISBOOOGABAYBZ-UFYCRDLUSA-N
MW298.56 g/mol
LogP6.73
Rot. Bonds14

About (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol

(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol (PubChem CID 155226811) has the molecular formula C20H42O and a molecular weight of 298.56 g/mol. Its IUPAC name is (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol.

Molecular Properties

Compound Name(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol
PubChem CID155226811
Molecular FormulaC20H42O
Molecular Weight298.56 g/mol
Exact Mass298.32
IUPAC Name(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol
SMILESCCC[C@H](CC)CC[C@@H](C)CCCCCC[C@@](C)(O)CC
InChIInChI=1S/C20H42O/c1-6-13-19(7-2)16-15-18(4)14-11-9-10-12-17-20(5,21)8-3/h18-19,21H,6-17H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyVISBOOOGABAYBZ-UFYCRDLUSA-N
XLogP6.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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11-ethyl-3-methyltetradecane
CID 123200411
9-ethyl-2,2,6,11-tetramethyltetradecane
CID 123159267
3-ethyl-9,12,12-trimethylpentadecane
CID 123730767
2,8-dimethyldecan-2-ol
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8-ethyl-4,4-dimethylundecane
CID 123621747
5-ethyl-2,8-dimethyl-15-propan-2-yloctadecane
CID 139911730
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
19-ethyl-15-methyltetratriacontane
CID 123150994
3-ethyl-6-methyldecane
CID 57490928

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol?
The IUPAC name of (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol (CID 155226811) is (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol.
What is the SMILES notation for (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol?
The canonical SMILES for (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol is CCC[C@H](CC)CC[C@@H](C)CCCCCC[C@@](C)(O)CC.
What is the InChIKey of (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol?
The InChIKey is VISBOOOGABAYBZ-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H42O/c1-6-13-19(7-2)16-15-18(4)14-11-9-10-12-17-20(5,21)8-3/h18-19,21H,6-17H2,1-5H3/t18-,19-,20-/m0/s1.
What are the key properties of (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol?
(3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol has a molecular weight of 298.56 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S)-13-ethyl-3,10-dimethylhexadecan-3-ol is sourced from PubChem (CID 155226811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).