(3R)-3,6-dimethylhept-5-ene-1,3-diol

C9H18O2 — CID 154719567

IUPAC(3R)-3,6-dimethylhept-5-ene-1,3-diol
SMILESCC(C)=CC[C@@](C)(O)CCO
InChIInChI=1S/C9H18O2/c1-8(2)4-5-9(3,11)6-7-10/h4,10-11H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyOIKMSSUOKAEXAS-SECBINFHSA-N
MW158.24 g/mol
LogP1.48
Rot. Bonds4

About (3R)-3,6-dimethylhept-5-ene-1,3-diol

(3R)-3,6-dimethylhept-5-ene-1,3-diol (PubChem CID 154719567) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3R)-3,6-dimethylhept-5-ene-1,3-diol.

Molecular Properties

Compound Name(3R)-3,6-dimethylhept-5-ene-1,3-diol
PubChem CID154719567
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3R)-3,6-dimethylhept-5-ene-1,3-diol
SMILESCC(C)=CC[C@@](C)(O)CCO
InChIInChI=1S/C9H18O2/c1-8(2)4-5-9(3,11)6-7-10/h4,10-11H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyOIKMSSUOKAEXAS-SECBINFHSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,6-trimethylhept-5-en-1-ol
CID 20504089
4,7-dimethylocta-1,6-dien-4-ol
CID 537672
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
2,7-dimethyloct-6-ene-1,2-diol
CID 10654785
3-methyl-4-sulfanylbutane-1,3-diol
CID 87233206
(3R)-3,5-dimethylhex-5-ene-1,3-diol
CID 14831815
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
3,6-dimethylhept-5-en-1-yn-3-ol
CID 154089288
(3Z)-3-iodo-2,6,10-trimethylundeca-1,3,9-trien-6-ol
CID 10991240
5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746

Frequently Asked Questions

What is the IUPAC name of (3R)-3,6-dimethylhept-5-ene-1,3-diol?
The IUPAC name of (3R)-3,6-dimethylhept-5-ene-1,3-diol (CID 154719567) is (3R)-3,6-dimethylhept-5-ene-1,3-diol.
What is the SMILES notation for (3R)-3,6-dimethylhept-5-ene-1,3-diol?
The canonical SMILES for (3R)-3,6-dimethylhept-5-ene-1,3-diol is CC(C)=CC[C@@](C)(O)CCO.
What is the InChIKey of (3R)-3,6-dimethylhept-5-ene-1,3-diol?
The InChIKey is OIKMSSUOKAEXAS-SECBINFHSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)4-5-9(3,11)6-7-10/h4,10-11H,5-7H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-3,6-dimethylhept-5-ene-1,3-diol?
(3R)-3,6-dimethylhept-5-ene-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6-dimethylhept-5-ene-1,3-diol is sourced from PubChem (CID 154719567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).