2,6-bis(6-methylheptyl)phenol

C22H38O — CID 14252215

IUPAC2,6-bis(6-methylheptyl)phenol
SMILESCC(C)CCCCCc1cccc(CCCCCC(C)C)c1O
InChIInChI=1S/C22H38O/c1-18(2)12-7-5-9-14-20-16-11-17-21(22(20)23)15-10-6-8-13-19(3)4/h11,16-19,23H,5-10,12-15H2,1-4H3
InChIKeyWPONETYZUDTZJD-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.91
Rot. Bonds12

About 2,6-bis(6-methylheptyl)phenol

2,6-bis(6-methylheptyl)phenol (PubChem CID 14252215) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 2,6-bis(6-methylheptyl)phenol.

Molecular Properties

Compound Name2,6-bis(6-methylheptyl)phenol
PubChem CID14252215
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name2,6-bis(6-methylheptyl)phenol
SMILESCC(C)CCCCCc1cccc(CCCCCC(C)C)c1O
InChIInChI=1S/C22H38O/c1-18(2)12-7-5-9-14-20-16-11-17-21(22(20)23)15-10-6-8-13-19(3)4/h11,16-19,23H,5-10,12-15H2,1-4H3
InChIKeyWPONETYZUDTZJD-UHFFFAOYSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
CID 139803371
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2-methyl-3-(4-methylpentyl)phenol
CID 154091292
3-[2-hydroxy-3-(6-methylheptyl)phenyl]oxolan-2-ol
CID 67766227
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
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-(6-methylheptyl)benzoic acid
CID 23133407
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(6-methylheptyl)phenol?
The IUPAC name of 2,6-bis(6-methylheptyl)phenol (CID 14252215) is 2,6-bis(6-methylheptyl)phenol.
What is the SMILES notation for 2,6-bis(6-methylheptyl)phenol?
The canonical SMILES for 2,6-bis(6-methylheptyl)phenol is CC(C)CCCCCc1cccc(CCCCCC(C)C)c1O.
What is the InChIKey of 2,6-bis(6-methylheptyl)phenol?
The InChIKey is WPONETYZUDTZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-18(2)12-7-5-9-14-20-16-11-17-21(22(20)23)15-10-6-8-13-19(3)4/h11,16-19,23H,5-10,12-15H2,1-4H3.
What are the key properties of 2,6-bis(6-methylheptyl)phenol?
2,6-bis(6-methylheptyl)phenol has a molecular weight of 318.55 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(6-methylheptyl)phenol is sourced from PubChem (CID 14252215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).