4-pentyldodecane-1,2,3-triol

C17H36O3 — CID 175047891

IUPAC4-pentyldodecane-1,2,3-triol
SMILESCCCCCCCCC(CCCCC)C(O)C(O)CO
InChIInChI=1S/C17H36O3/c1-3-5-7-8-9-11-13-15(12-10-6-4-2)17(20)16(19)14-18/h15-20H,3-14H2,1-2H3
InChIKeyMBBMXUDGVRNSIP-UHFFFAOYSA-N
MW288.47 g/mol
LogP3.65
Rot. Bonds14

About 4-pentyldodecane-1,2,3-triol

4-pentyldodecane-1,2,3-triol (PubChem CID 175047891) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is 4-pentyldodecane-1,2,3-triol.

Molecular Properties

Compound Name4-pentyldodecane-1,2,3-triol
PubChem CID175047891
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Name4-pentyldodecane-1,2,3-triol
SMILESCCCCCCCCC(CCCCC)C(O)C(O)CO
InChIInChI=1S/C17H36O3/c1-3-5-7-8-9-11-13-15(12-10-6-4-2)17(20)16(19)14-18/h15-20H,3-14H2,1-2H3
InChIKeyMBBMXUDGVRNSIP-UHFFFAOYSA-N
XLogP3.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,3-trihydroxypropyl)henicosanoic acid
CID 150921845
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
3-propylnonane-1,2-diol
CID 142914720
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720
4-ethylnonane-1,2,3-triol;pentane-1,2-diol
CID 174858885
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
4-ethylnonadecane-1,3-diol
CID 57082750
5-ethylpentadecane-6,7-diol
CID 123906465
5-ethyltetradecane-6,7-diol
CID 22726226

Frequently Asked Questions

What is the IUPAC name of 4-pentyldodecane-1,2,3-triol?
The IUPAC name of 4-pentyldodecane-1,2,3-triol (CID 175047891) is 4-pentyldodecane-1,2,3-triol.
What is the SMILES notation for 4-pentyldodecane-1,2,3-triol?
The canonical SMILES for 4-pentyldodecane-1,2,3-triol is CCCCCCCCC(CCCCC)C(O)C(O)CO.
What is the InChIKey of 4-pentyldodecane-1,2,3-triol?
The InChIKey is MBBMXUDGVRNSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-3-5-7-8-9-11-13-15(12-10-6-4-2)17(20)16(19)14-18/h15-20H,3-14H2,1-2H3.
What are the key properties of 4-pentyldodecane-1,2,3-triol?
4-pentyldodecane-1,2,3-triol has a molecular weight of 288.47 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyldodecane-1,2,3-triol is sourced from PubChem (CID 175047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).