(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol

C14H30O4 — CID 89332498

IUPAC(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol
SMILESCCCCOC[C@@H](O)[C@@H](C)C(CO)OCCCC
InChIInChI=1S/C14H30O4/c1-4-6-8-17-11-13(16)12(3)14(10-15)18-9-7-5-2/h12-16H,4-11H2,1-3H3/t12-,13-,14?/m1/s1
InChIKeyKSFKOYKCIXTTHL-ZFXTZCCVSA-N
MW262.39 g/mol
LogP1.98
Rot. Bonds12

About (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol

(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol (PubChem CID 89332498) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol.

Molecular Properties

Compound Name(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol
PubChem CID89332498
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol
SMILESCCCCOC[C@@H](O)[C@@H](C)C(CO)OCCCC
InChIInChI=1S/C14H30O4/c1-4-6-8-17-11-13(16)12(3)14(10-15)18-9-7-5-2/h12-16H,4-11H2,1-3H3/t12-,13-,14?/m1/s1
InChIKeyKSFKOYKCIXTTHL-ZFXTZCCVSA-N
XLogP1.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol?
The IUPAC name of (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol (CID 89332498) is (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol.
What is the SMILES notation for (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol?
The canonical SMILES for (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol is CCCCOC[C@@H](O)[C@@H](C)C(CO)OCCCC.
What is the InChIKey of (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol?
The InChIKey is KSFKOYKCIXTTHL-ZFXTZCCVSA-N. The full InChI is InChI=1S/C14H30O4/c1-4-6-8-17-11-13(16)12(3)14(10-15)18-9-7-5-2/h12-16H,4-11H2,1-3H3/t12-,13-,14?/m1/s1.
What are the key properties of (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol?
(3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol has a molecular weight of 262.39 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,5-dibutoxy-3-methylpentane-1,4-diol is sourced from PubChem (CID 89332498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).