(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane

C18H38O3 — CID 87530737

IUPAC(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane
SMILESCCC[C@@H](CCO[C@H](C)CC)OCC[C@@H](OCC)C(C)C
InChIInChI=1S/C18H38O3/c1-7-10-17(11-13-20-16(6)8-2)21-14-12-18(15(4)5)19-9-3/h15-18H,7-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyNSYCEJKGVQTWCA-FGTMMUONSA-N
MW302.50 g/mol
LogP4.83
Rot. Bonds14

About (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane

(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane (PubChem CID 87530737) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane.

Molecular Properties

Compound Name(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane
PubChem CID87530737
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Name(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane
SMILESCCC[C@@H](CCO[C@H](C)CC)OCC[C@@H](OCC)C(C)C
InChIInChI=1S/C18H38O3/c1-7-10-17(11-13-20-16(6)8-2)21-14-12-18(15(4)5)19-9-3/h15-18H,7-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyNSYCEJKGVQTWCA-FGTMMUONSA-N
XLogP4.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane?
The IUPAC name of (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane (CID 87530737) is (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane.
What is the SMILES notation for (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane?
The canonical SMILES for (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane is CCC[C@@H](CCO[C@H](C)CC)OCC[C@@H](OCC)C(C)C.
What is the InChIKey of (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane?
The InChIKey is NSYCEJKGVQTWCA-FGTMMUONSA-N. The full InChI is InChI=1S/C18H38O3/c1-7-10-17(11-13-20-16(6)8-2)21-14-12-18(15(4)5)19-9-3/h15-18H,7-14H2,1-6H3/t16-,17+,18-/m1/s1.
What are the key properties of (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane?
(3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane has a molecular weight of 302.50 g/mol, XLogP of 4.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-butan-2-yl]oxy-3-[(3R)-3-ethoxy-4-methylpentoxy]hexane is sourced from PubChem (CID 87530737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).