3-butyldecane-1,3-diol

C14H30O2 — CID 88924042

IUPAC3-butyldecane-1,3-diol
SMILESCCCCCCCC(O)(CCO)CCCC
InChIInChI=1S/C14H30O2/c1-3-5-7-8-9-11-14(16,12-13-15)10-6-4-2/h15-16H,3-13H2,1-2H3
InChIKeyJDPHCPQTVMLMCB-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.65
Rot. Bonds11

About 3-butyldecane-1,3-diol

3-butyldecane-1,3-diol (PubChem CID 88924042) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 3-butyldecane-1,3-diol.

Molecular Properties

Compound Name3-butyldecane-1,3-diol
PubChem CID88924042
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name3-butyldecane-1,3-diol
SMILESCCCCCCCC(O)(CCO)CCCC
InChIInChI=1S/C14H30O2/c1-3-5-7-8-9-11-14(16,12-13-15)10-6-4-2/h15-16H,3-13H2,1-2H3
InChIKeyJDPHCPQTVMLMCB-UHFFFAOYSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.65
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

3-propyloctane-1,3-diol
CID 88923981
4-decyltetradecane-1,4-diol
CID 170650453
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
2-butyltetradecane-1,2-diol
CID 88924076
3-(aminomethyl)tridecane-1,3-diol
CID 174422631
2-heptylhexane-1,2,6-triol
CID 22481106
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
2-propyloctane-1,2-diol
CID 88923937
12-propylpentadecane-1,12-diol
CID 146590856

Frequently Asked Questions

What is the IUPAC name of 3-butyldecane-1,3-diol?
The IUPAC name of 3-butyldecane-1,3-diol (CID 88924042) is 3-butyldecane-1,3-diol.
What is the SMILES notation for 3-butyldecane-1,3-diol?
The canonical SMILES for 3-butyldecane-1,3-diol is CCCCCCCC(O)(CCO)CCCC.
What is the InChIKey of 3-butyldecane-1,3-diol?
The InChIKey is JDPHCPQTVMLMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-3-5-7-8-9-11-14(16,12-13-15)10-6-4-2/h15-16H,3-13H2,1-2H3.
What are the key properties of 3-butyldecane-1,3-diol?
3-butyldecane-1,3-diol has a molecular weight of 230.39 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyldecane-1,3-diol is sourced from PubChem (CID 88924042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).