2,2,3-trimethylheptadecane-3,4,4-triol

C20H42O3 — CID 87189677

IUPAC2,2,3-trimethylheptadecane-3,4,4-triol
SMILESCCCCCCCCCCCCCC(O)(O)C(C)(O)C(C)(C)C
InChIInChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(22,23)19(5,21)18(2,3)4/h21-23H,6-17H2,1-5H3
InChIKeyCPAXDJMARGQKFD-UHFFFAOYSA-N
MW330.55 g/mol
LogP5.17
Rot. Bonds13

About 2,2,3-trimethylheptadecane-3,4,4-triol

2,2,3-trimethylheptadecane-3,4,4-triol (PubChem CID 87189677) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 2,2,3-trimethylheptadecane-3,4,4-triol.

Molecular Properties

Compound Name2,2,3-trimethylheptadecane-3,4,4-triol
PubChem CID87189677
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name2,2,3-trimethylheptadecane-3,4,4-triol
SMILESCCCCCCCCCCCCCC(O)(O)C(C)(O)C(C)(C)C
InChIInChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(22,23)19(5,21)18(2,3)4/h21-23H,6-17H2,1-5H3
InChIKeyCPAXDJMARGQKFD-UHFFFAOYSA-N
XLogP5.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylhenicosane-3,3-diol
CID 141289223
tritriacontane-15,15,16,16-tetrol
CID 19863089
decane-2,2,3,3-tetrol
CID 174911337
9-methyl-9-octylicosane-10,10-diol
CID 141445276
1-phosphanyloctane-1,1,2,2-tetrol;hydrobromide
CID 173367019
13-methylheptacosan-13-ol
CID 87343529
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
2-methyldodecan-2-ol
CID 547702
2-(dimethylamino)heptadecan-2-ol
CID 57269512
decane-1,1,1,2,2,3,3,4,4-nonol
CID 141107070
1,1,1-trichlorononane
CID 6420387
dodecane-1,1,1-triol
CID 22412604

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylheptadecane-3,4,4-triol?
The IUPAC name of 2,2,3-trimethylheptadecane-3,4,4-triol (CID 87189677) is 2,2,3-trimethylheptadecane-3,4,4-triol.
What is the SMILES notation for 2,2,3-trimethylheptadecane-3,4,4-triol?
The canonical SMILES for 2,2,3-trimethylheptadecane-3,4,4-triol is CCCCCCCCCCCCCC(O)(O)C(C)(O)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethylheptadecane-3,4,4-triol?
The InChIKey is CPAXDJMARGQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(22,23)19(5,21)18(2,3)4/h21-23H,6-17H2,1-5H3.
What are the key properties of 2,2,3-trimethylheptadecane-3,4,4-triol?
2,2,3-trimethylheptadecane-3,4,4-triol has a molecular weight of 330.55 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylheptadecane-3,4,4-triol is sourced from PubChem (CID 87189677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).