(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one

C14H24O4 — CID 23241315

IUPAC(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
SMILESCC(C)CCCCCC(=O)C1C(=O)OC[C@H]1CO
InChIInChI=1S/C14H24O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-11,13,15H,3-9H2,1-2H3/t11-,13?/m1/s1
InChIKeyRCSORCUGGHBKKO-JTDNENJMSA-N
MW256.34 g/mol
LogP1.94
Rot. Bonds8

About (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one

(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one (PubChem CID 23241315) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
PubChem CID23241315
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
SMILESCC(C)CCCCCC(=O)C1C(=O)OC[C@H]1CO
InChIInChI=1S/C14H24O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-11,13,15H,3-9H2,1-2H3/t11-,13?/m1/s1
InChIKeyRCSORCUGGHBKKO-JTDNENJMSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
CID 15109416
(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
CID 23256733
(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
CID 102031653
4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
CID 21145936
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
11-methyldodecanethioic S-acid
CID 172636050
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
2,16-dimethylheptadecan-6-one
CID 158111781
18-methylnonadecan-2-one
CID 90921447
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one?
The IUPAC name of (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one (CID 23241315) is (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one?
The canonical SMILES for (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one is CC(C)CCCCCC(=O)C1C(=O)OC[C@H]1CO.
What is the InChIKey of (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one?
The InChIKey is RCSORCUGGHBKKO-JTDNENJMSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-11,13,15H,3-9H2,1-2H3/t11-,13?/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one?
(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one has a molecular weight of 256.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one is sourced from PubChem (CID 23241315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).