(3S,6S)-2,7-dimethyloctane-3,6-diol

C10H22O2 — CID 7009313

IUPAC(3S,6S)-2,7-dimethyloctane-3,6-diol
SMILESCC(C)[C@@H](O)CC[C@H](O)C(C)C
InChIInChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyIIEGQVRKIRPFFP-UWVGGRQHSA-N
MW174.28 g/mol
LogP1.80
Rot. Bonds5

About (3S,6S)-2,7-dimethyloctane-3,6-diol

(3S,6S)-2,7-dimethyloctane-3,6-diol (PubChem CID 7009313) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is (3S,6S)-2,7-dimethyloctane-3,6-diol.

Molecular Properties

Compound Name(3S,6S)-2,7-dimethyloctane-3,6-diol
PubChem CID7009313
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name(3S,6S)-2,7-dimethyloctane-3,6-diol
SMILESCC(C)[C@@H](O)CC[C@H](O)C(C)C
InChIInChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyIIEGQVRKIRPFFP-UWVGGRQHSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2,7-dimethyloctane-3,6-diol?
The IUPAC name of (3S,6S)-2,7-dimethyloctane-3,6-diol (CID 7009313) is (3S,6S)-2,7-dimethyloctane-3,6-diol.
What is the SMILES notation for (3S,6S)-2,7-dimethyloctane-3,6-diol?
The canonical SMILES for (3S,6S)-2,7-dimethyloctane-3,6-diol is CC(C)[C@@H](O)CC[C@H](O)C(C)C.
What is the InChIKey of (3S,6S)-2,7-dimethyloctane-3,6-diol?
The InChIKey is IIEGQVRKIRPFFP-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-2,7-dimethyloctane-3,6-diol?
(3S,6S)-2,7-dimethyloctane-3,6-diol has a molecular weight of 174.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2,7-dimethyloctane-3,6-diol is sourced from PubChem (CID 7009313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).