(3S)-3-(butoxymethyl)heptane

C12H26O — CID 134863323

IUPAC(3S)-3-(butoxymethyl)heptane
SMILESCCCCOC[C@@H](CC)CCCC
InChIInChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXIUZCZSOJYCCTG-LBPRGKRZSA-N
MW186.34 g/mol
LogP4.02
Rot. Bonds9

About (3S)-3-(butoxymethyl)heptane

(3S)-3-(butoxymethyl)heptane (PubChem CID 134863323) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is (3S)-3-(butoxymethyl)heptane.

Molecular Properties

Compound Name(3S)-3-(butoxymethyl)heptane
PubChem CID134863323
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name(3S)-3-(butoxymethyl)heptane
SMILESCCCCOC[C@@H](CC)CCCC
InChIInChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXIUZCZSOJYCCTG-LBPRGKRZSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butoxymethyl)heptane?
The IUPAC name of (3S)-3-(butoxymethyl)heptane (CID 134863323) is (3S)-3-(butoxymethyl)heptane.
What is the SMILES notation for (3S)-3-(butoxymethyl)heptane?
The canonical SMILES for (3S)-3-(butoxymethyl)heptane is CCCCOC[C@@H](CC)CCCC.
What is the InChIKey of (3S)-3-(butoxymethyl)heptane?
The InChIKey is XIUZCZSOJYCCTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(butoxymethyl)heptane?
(3S)-3-(butoxymethyl)heptane has a molecular weight of 186.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butoxymethyl)heptane is sourced from PubChem (CID 134863323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).