3,6-dimethyloct-4-ene-1,1-diol

C10H20O2 — CID 139779740

IUPAC3,6-dimethyloct-4-ene-1,1-diol
SMILESCCC(C)C=CC(C)CC(O)O
InChIInChI=1S/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h5-6,8-12H,4,7H2,1-3H3
InChIKeyMKLAVUMOAFTNIP-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.93
Rot. Bonds5

About 3,6-dimethyloct-4-ene-1,1-diol

3,6-dimethyloct-4-ene-1,1-diol (PubChem CID 139779740) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,6-dimethyloct-4-ene-1,1-diol.

Molecular Properties

Compound Name3,6-dimethyloct-4-ene-1,1-diol
PubChem CID139779740
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,6-dimethyloct-4-ene-1,1-diol
SMILESCCC(C)C=CC(C)CC(O)O
InChIInChI=1S/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h5-6,8-12H,4,7H2,1-3H3
InChIKeyMKLAVUMOAFTNIP-UHFFFAOYSA-N
XLogP1.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.93
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

3,6-dimethyloct-4-ene
CID 73165576
3,6,8,9-tetramethyltridec-4-ene
CID 123991866
(E,3R)-2,3,6-trimethyloct-4-en-2-ol
CID 90299782
(E)-4-methylhex-2-en-1-ol
CID 12036147
(E)-7-methylnon-5-en-2-ol
CID 87272842
(E,3S)-1-iodo-3-methylpent-1-ene
CID 24773193
(Z)-5-methylhept-3-ene
CID 5364727
tris(butan-2-ol);gallane
CID 175569742
(3Z)-2-chloro-5-methylhepta-1,3-diene
CID 87430188
3,6,11-trimethyl-9-methylidenedodec-4-ene
CID 123241851
trimethyl-[(E)-3-methylpent-1-enyl]silane
CID 14792795
4-methylnon-5-en-2-ol
CID 90726696

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyloct-4-ene-1,1-diol?
The IUPAC name of 3,6-dimethyloct-4-ene-1,1-diol (CID 139779740) is 3,6-dimethyloct-4-ene-1,1-diol.
What is the SMILES notation for 3,6-dimethyloct-4-ene-1,1-diol?
The canonical SMILES for 3,6-dimethyloct-4-ene-1,1-diol is CCC(C)C=CC(C)CC(O)O.
What is the InChIKey of 3,6-dimethyloct-4-ene-1,1-diol?
The InChIKey is MKLAVUMOAFTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h5-6,8-12H,4,7H2,1-3H3.
What are the key properties of 3,6-dimethyloct-4-ene-1,1-diol?
3,6-dimethyloct-4-ene-1,1-diol has a molecular weight of 172.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyloct-4-ene-1,1-diol is sourced from PubChem (CID 139779740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).