3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol

C18H28O3 — CID 67766227

IUPAC3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol
SMILESCC(C)CCCCCc1cccc(C2CCOC2O)c1O
InChIInChI=1S/C18H28O3/c1-13(2)7-4-3-5-8-14-9-6-10-15(17(14)19)16-11-12-21-18(16)20/h6,9-10,13,16,18-20H,3-5,7-8,11-12H2,1-2H3
InChIKeyRKHAPQWMZYCITQ-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.97
Rot. Bonds7

About 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol

3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol (PubChem CID 67766227) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol.

Molecular Properties

Compound Name3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol
PubChem CID67766227
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol
SMILESCC(C)CCCCCc1cccc(C2CCOC2O)c1O
InChIInChI=1S/C18H28O3/c1-13(2)7-4-3-5-8-14-9-6-10-15(17(14)19)16-11-12-21-18(16)20/h6,9-10,13,16,18-20H,3-5,7-8,11-12H2,1-2H3
InChIKeyRKHAPQWMZYCITQ-UHFFFAOYSA-N
XLogP3.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(6-methylheptyl)phenol
CID 14252215
sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
CID 139803371
4-(10-methylundecyl)-2-benzofuran-1,3-dione
CID 87987422
2-methyl-3-(4-methylpentyl)phenol
CID 154091292
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
3-(8,8-diiodooctyl)benzene-1,2-diol
CID 154435592
3-(5-methylhexyl)phthalate
CID 57355873
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
2-(6-methylheptyl)benzoic acid
CID 23133407
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol?
The IUPAC name of 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol (CID 67766227) is 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol.
What is the SMILES notation for 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol?
The canonical SMILES for 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol is CC(C)CCCCCc1cccc(C2CCOC2O)c1O.
What is the InChIKey of 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol?
The InChIKey is RKHAPQWMZYCITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-13(2)7-4-3-5-8-14-9-6-10-15(17(14)19)16-11-12-21-18(16)20/h6,9-10,13,16,18-20H,3-5,7-8,11-12H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol?
3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol has a molecular weight of 292.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol is sourced from PubChem (CID 67766227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).