5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol

C22H32O2 — CID 70210604

IUPAC5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol
SMILESCCCCCc1ccc(C)cc1O.Cc1cc(O)ccc1C(C)C
InChIInChI=1S/C12H18O.C10H14O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13;1-7(2)10-5-4-9(11)6-8(10)3/h7-9,13H,3-6H2,1-2H3;4-7,11H,1-3H3
InChIKeyKZHMXWCJVAQSRH-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.26
Rot. Bonds5

About 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol

5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol (PubChem CID 70210604) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol.

Molecular Properties

Compound Name5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol
PubChem CID70210604
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol
SMILESCCCCCc1ccc(C)cc1O.Cc1cc(O)ccc1C(C)C
InChIInChI=1S/C12H18O.C10H14O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13;1-7(2)10-5-4-9(11)6-8(10)3/h7-9,13H,3-6H2,1-2H3;4-7,11H,1-3H3
InChIKeyKZHMXWCJVAQSRH-UHFFFAOYSA-N
XLogP6.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101133990
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CID 67863636
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CID 158013264
anthracene;4-octadecylbenzene-1,3-diol
CID 88648035
5-methyl-2-propan-2-ylphenol;octan-3-one
CID 69043830
5-ethoxy-2-hexylphenol
CID 3021981
2-tridecylbenzene-1,4-diol
CID 19033717
4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
CID 90733756
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
3-methyl-4-(1-sulfanyltridecyl)phenol
CID 88827718
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol?
The IUPAC name of 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol (CID 70210604) is 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol.
What is the SMILES notation for 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol?
The canonical SMILES for 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol is CCCCCc1ccc(C)cc1O.Cc1cc(O)ccc1C(C)C.
What is the InChIKey of 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol?
The InChIKey is KZHMXWCJVAQSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C10H14O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13;1-7(2)10-5-4-9(11)6-8(10)3/h7-9,13H,3-6H2,1-2H3;4-7,11H,1-3H3.
What are the key properties of 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol?
5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol has a molecular weight of 328.50 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pentylphenol;3-methyl-4-propan-2-ylphenol is sourced from PubChem (CID 70210604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).