3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one

C84H154O28 — CID 167625763

IUPAC3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one
SMILESCCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO
InChIInChI=1S/7C12H22O4/c7*1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h7*9-11,13-14H,2-8H2,1H3
InChIKeyNBQZTEABCAWOAQ-UHFFFAOYSA-N
MW1612.13 g/mol
LogP7.69
Rot. Bonds49

About 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one

3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one (PubChem CID 167625763) has the molecular formula C84H154O28 and a molecular weight of 1612.13 g/mol. Its IUPAC name is 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one
PubChem CID167625763
Molecular FormulaC84H154O28
Molecular Weight1612.13 g/mol
Exact Mass1611.06
IUPAC Name3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one
SMILESCCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO
InChIInChI=1S/7C12H22O4/c7*1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h7*9-11,13-14H,2-8H2,1H3
InChIKeyNBQZTEABCAWOAQ-UHFFFAOYSA-N
XLogP7.69
TPSA467.32 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds49
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001612.13
LogP ≤ 57.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(1R)-1-hydroxyhexadecyl]oxolan-2-one
CID 11034763
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
CID 23241315
(4R)-4-[(1R)-1-hydroxyhexyl]-3-methylideneoxolan-2-one
CID 162399329
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
CID 23256733
1-cyclopropylheptan-1-ol
CID 10909821

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one (CID 167625763) is 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one is CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.CCCCCCC(O)C1C(=O)OCC1CO.
What is the InChIKey of 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is NBQZTEABCAWOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C12H22O4/c7*1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h7*9-11,13-14H,2-8H2,1H3.
What are the key properties of 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one?
3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 1612.13 g/mol, XLogP of 7.69, 49 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 167625763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).