(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol

C10H20O2 — CID 162944798

IUPAC(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol
SMILESCC(C)=CC[C@H](O)[C@@H](C)CCO
InChIInChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyNOAIKBZWOTZZQG-UWVGGRQHSA-N
MW172.27 g/mol
LogP1.72
Rot. Bonds5

About (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol

(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol (PubChem CID 162944798) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol.

Molecular Properties

Compound Name(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol
PubChem CID162944798
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol
SMILESCC(C)=CC[C@H](O)[C@@H](C)CCO
InChIInChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyNOAIKBZWOTZZQG-UWVGGRQHSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The IUPAC name of (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol (CID 162944798) is (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol.
What is the SMILES notation for (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The canonical SMILES for (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol is CC(C)=CC[C@H](O)[C@@H](C)CCO.
What is the InChIKey of (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The InChIKey is NOAIKBZWOTZZQG-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol?
(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol has a molecular weight of 172.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol is sourced from PubChem (CID 162944798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).