non-1-ene-4,4-diol

C9H18O2 — CID 87592774

IUPACnon-1-ene-4,4-diol
SMILESC=CCC(O)(O)CCCCC
InChIInChI=1S/C9H18O2/c1-3-5-6-8-9(10,11)7-4-2/h4,10-11H,2-3,5-8H2,1H3
InChIKeyDWOYOAAQQQVYLX-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.82
Rot. Bonds6

About non-1-ene-4,4-diol

non-1-ene-4,4-diol (PubChem CID 87592774) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is non-1-ene-4,4-diol.

Molecular Properties

Compound Namenon-1-ene-4,4-diol
PubChem CID87592774
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namenon-1-ene-4,4-diol
SMILESC=CCC(O)(O)CCCCC
InChIInChI=1S/C9H18O2/c1-3-5-6-8-9(10,11)7-4-2/h4,10-11H,2-3,5-8H2,1H3
InChIKeyDWOYOAAQQQVYLX-UHFFFAOYSA-N
XLogP1.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20528880
2-pentyl-2-prop-2-enylpropane-1,3-diol
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CID 88764654
octane-3,3-diol
CID 157318438
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433
2,2-bis(prop-2-enyl)heptanenitrile
CID 87904800
4-chloro-4-prop-2-enylhexadec-1-ene
CID 88822813
nonane-3,3-diol
CID 22472104
azane;4,4-dimethylhenicos-1-ene;hydrochloride
CID 174854097
4-prop-2-enylpentadec-1-en-4-amine;hydrobromide
CID 175561097
CID 162309133
CID 162309133
4-methyl-4-methylselanyldec-1-ene
CID 13321274

Frequently Asked Questions

What is the IUPAC name of non-1-ene-4,4-diol?
The IUPAC name of non-1-ene-4,4-diol (CID 87592774) is non-1-ene-4,4-diol.
What is the SMILES notation for non-1-ene-4,4-diol?
The canonical SMILES for non-1-ene-4,4-diol is C=CCC(O)(O)CCCCC.
What is the InChIKey of non-1-ene-4,4-diol?
The InChIKey is DWOYOAAQQQVYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-8-9(10,11)7-4-2/h4,10-11H,2-3,5-8H2,1H3.
What are the key properties of non-1-ene-4,4-diol?
non-1-ene-4,4-diol has a molecular weight of 158.24 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-1-ene-4,4-diol is sourced from PubChem (CID 87592774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).