butane-1,1-diol;2-pentylpropane-1,3-diol

C12H28O4 — CID 174384573

IUPACbutane-1,1-diol;2-pentylpropane-1,3-diol
SMILESCCCC(O)O.CCCCCC(CO)CO
InChIInChI=1S/C8H18O2.C4H10O2/c1-2-3-4-5-8(6-9)7-10;1-2-3-4(5)6/h8-10H,2-7H2,1H3;4-6H,2-3H2,1H3
InChIKeyPLWSUQJMGJRERD-UHFFFAOYSA-N
MW236.35 g/mol
LogP1.26
Rot. Bonds8

About butane-1,1-diol;2-pentylpropane-1,3-diol

butane-1,1-diol;2-pentylpropane-1,3-diol (PubChem CID 174384573) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is butane-1,1-diol;2-pentylpropane-1,3-diol.

Molecular Properties

Compound Namebutane-1,1-diol;2-pentylpropane-1,3-diol
PubChem CID174384573
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namebutane-1,1-diol;2-pentylpropane-1,3-diol
SMILESCCCC(O)O.CCCCCC(CO)CO
InChIInChI=1S/C8H18O2.C4H10O2/c1-2-3-4-5-8(6-9)7-10;1-2-3-4(5)6/h8-10H,2-7H2,1H3;4-6H,2-3H2,1H3
InChIKeyPLWSUQJMGJRERD-UHFFFAOYSA-N
XLogP1.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-pentadecylpropane-1,3-diol
CID 91351654
(2S)-2-propyldecan-1-ol
CID 10176571
2-propylheptadecan-1-ol
CID 137441509
2-propyldodecan-1-ol
CID 14438908
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-nonylundecan-1-ol
CID 14397092
2-pentyldodecan-1-ol
CID 23125768
2-pentyltridecan-1-ol
CID 19896300
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
ethanol;2-heptylnonan-1-ol
CID 122482877
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;2-pentylpropane-1,3-diol?
The IUPAC name of butane-1,1-diol;2-pentylpropane-1,3-diol (CID 174384573) is butane-1,1-diol;2-pentylpropane-1,3-diol.
What is the SMILES notation for butane-1,1-diol;2-pentylpropane-1,3-diol?
The canonical SMILES for butane-1,1-diol;2-pentylpropane-1,3-diol is CCCC(O)O.CCCCCC(CO)CO.
What is the InChIKey of butane-1,1-diol;2-pentylpropane-1,3-diol?
The InChIKey is PLWSUQJMGJRERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H10O2/c1-2-3-4-5-8(6-9)7-10;1-2-3-4(5)6/h8-10H,2-7H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;2-pentylpropane-1,3-diol?
butane-1,1-diol;2-pentylpropane-1,3-diol has a molecular weight of 236.35 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;2-pentylpropane-1,3-diol is sourced from PubChem (CID 174384573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).