(3S)-1,1-dimethoxy-3,7-dimethyloctane

C12H26O2 — CID 40561591

IUPAC(3S)-1,1-dimethoxy-3,7-dimethyloctane
SMILESCOC(C[C@@H](C)CCCC(C)C)OC
InChIInChI=1S/C12H26O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h10-12H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyYKJOVWRPIHPSDM-NSHDSACASA-N
MW202.34 g/mol
LogP3.46
Rot. Bonds8

About (3S)-1,1-dimethoxy-3,7-dimethyloctane

(3S)-1,1-dimethoxy-3,7-dimethyloctane (PubChem CID 40561591) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (3S)-1,1-dimethoxy-3,7-dimethyloctane.

Molecular Properties

Compound Name(3S)-1,1-dimethoxy-3,7-dimethyloctane
PubChem CID40561591
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(3S)-1,1-dimethoxy-3,7-dimethyloctane
SMILESCOC(C[C@@H](C)CCCC(C)C)OC
InChIInChI=1S/C12H26O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h10-12H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyYKJOVWRPIHPSDM-NSHDSACASA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dimethoxy-3,7-dimethyloctane?
The IUPAC name of (3S)-1,1-dimethoxy-3,7-dimethyloctane (CID 40561591) is (3S)-1,1-dimethoxy-3,7-dimethyloctane.
What is the SMILES notation for (3S)-1,1-dimethoxy-3,7-dimethyloctane?
The canonical SMILES for (3S)-1,1-dimethoxy-3,7-dimethyloctane is COC(C[C@@H](C)CCCC(C)C)OC.
What is the InChIKey of (3S)-1,1-dimethoxy-3,7-dimethyloctane?
The InChIKey is YKJOVWRPIHPSDM-NSHDSACASA-N. The full InChI is InChI=1S/C12H26O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h10-12H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of (3S)-1,1-dimethoxy-3,7-dimethyloctane?
(3S)-1,1-dimethoxy-3,7-dimethyloctane has a molecular weight of 202.34 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dimethoxy-3,7-dimethyloctane is sourced from PubChem (CID 40561591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).