(4S)-2-methyl-4-pentoxyheptan-3-one

C13H26O2 — CID 176614689

IUPAC(4S)-2-methyl-4-pentoxyheptan-3-one
SMILESCCCCCO[C@@H](CCC)C(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-10-15-12(9-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQGYXNGLIHOVCLH-LBPRGKRZSA-N
MW214.35 g/mol
LogP3.59
Rot. Bonds9

About (4S)-2-methyl-4-pentoxyheptan-3-one

(4S)-2-methyl-4-pentoxyheptan-3-one (PubChem CID 176614689) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4S)-2-methyl-4-pentoxyheptan-3-one.

Molecular Properties

Compound Name(4S)-2-methyl-4-pentoxyheptan-3-one
PubChem CID176614689
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4S)-2-methyl-4-pentoxyheptan-3-one
SMILESCCCCCO[C@@H](CCC)C(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-10-15-12(9-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQGYXNGLIHOVCLH-LBPRGKRZSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3-tetrabutoxypropan-2-one
CID 546234
2-decoxydecanoic acid
CID 152638766
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
2-pentoxypropanamide
CID 62900296
3-pentoxybutan-2-one
CID 43801294
2-dodecoxy-4-hydroxyoctan-3-one
CID 88941366
(2S)-2-heptoxypropanoic acid
CID 22301798
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
2-nonadecoxybutanedioic acid
CID 122611322
4-butyl-2-methyloctan-3-one
CID 171426152
1-pentoxyethanol
CID 19598527
4-butyl-2-methyldecan-3-one
CID 130218662

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-pentoxyheptan-3-one?
The IUPAC name of (4S)-2-methyl-4-pentoxyheptan-3-one (CID 176614689) is (4S)-2-methyl-4-pentoxyheptan-3-one.
What is the SMILES notation for (4S)-2-methyl-4-pentoxyheptan-3-one?
The canonical SMILES for (4S)-2-methyl-4-pentoxyheptan-3-one is CCCCCO[C@@H](CCC)C(=O)C(C)C.
What is the InChIKey of (4S)-2-methyl-4-pentoxyheptan-3-one?
The InChIKey is QGYXNGLIHOVCLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-10-15-12(9-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (4S)-2-methyl-4-pentoxyheptan-3-one?
(4S)-2-methyl-4-pentoxyheptan-3-one has a molecular weight of 214.35 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-pentoxyheptan-3-one is sourced from PubChem (CID 176614689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).