2-methylhept-1-ene-3,3-diol

C8H16O2 — CID 57069877

IUPAC2-methylhept-1-ene-3,3-diol
SMILESC=C(C)C(O)(O)CCCC
InChIInChI=1S/C8H16O2/c1-4-5-6-8(9,10)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyXFVXCQUPCANVHD-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.43
Rot. Bonds4

About 2-methylhept-1-ene-3,3-diol

2-methylhept-1-ene-3,3-diol (PubChem CID 57069877) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-methylhept-1-ene-3,3-diol.

Molecular Properties

Compound Name2-methylhept-1-ene-3,3-diol
PubChem CID57069877
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-methylhept-1-ene-3,3-diol
SMILESC=C(C)C(O)(O)CCCC
InChIInChI=1S/C8H16O2/c1-4-5-6-8(9,10)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyXFVXCQUPCANVHD-UHFFFAOYSA-N
XLogP1.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-2-methyloct-1-en-3-ol
CID 71390392
3-methoxy-2,3-dimethylundec-1-ene
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CID 90407495
3-butyl-3-hydroxyheptan-2-one
CID 11521205
gold;2-methylhexan-2-ol
CID 18513333
2-methylhexan-2-ol;yttrium
CID 58823506
2-bromo-4-methyloct-1-en-4-ol
CID 15751849
3-amino-3-butylheptan-2-one
CID 59925813
1-(5-methylnonan-5-yloxy)ethane-1,1-diol
CID 54213757
2-hydroxy-2-methylhexanenitrile
CID 10942429
ethane;hexane;2-methylprop-1-ene;propane
CID 145358355
azane;5,6-dibutylundecane-5,6-diol;hydrate
CID 175455322

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-1-ene-3,3-diol?
The IUPAC name of 2-methylhept-1-ene-3,3-diol (CID 57069877) is 2-methylhept-1-ene-3,3-diol.
What is the SMILES notation for 2-methylhept-1-ene-3,3-diol?
The canonical SMILES for 2-methylhept-1-ene-3,3-diol is C=C(C)C(O)(O)CCCC.
What is the InChIKey of 2-methylhept-1-ene-3,3-diol?
The InChIKey is XFVXCQUPCANVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-6-8(9,10)7(2)3/h9-10H,2,4-6H2,1,3H3.
What are the key properties of 2-methylhept-1-ene-3,3-diol?
2-methylhept-1-ene-3,3-diol has a molecular weight of 144.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-1-ene-3,3-diol is sourced from PubChem (CID 57069877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).