4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

C20H26O — CID 174342857

IUPAC4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCCCCCCc1ccc(O)cc1.Cc1cc2cc-2c1
InChIInChI=1S/C13H20O.C7H6/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5-2-6-4-7(6)3-5/h8-11,14H,2-7H2,1H3;2-4H,1H3
InChIKeyGTCSSNVQZTZRPZ-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.88
Rot. Bonds6

About 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 174342857) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID174342857
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCCCCCCCc1ccc(O)cc1.Cc1cc2cc-2c1
InChIInChI=1S/C13H20O.C7H6/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5-2-6-4-7(6)3-5/h8-11,14H,2-7H2,1H3;2-4H,1H3
InChIKeyGTCSSNVQZTZRPZ-UHFFFAOYSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.88
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

4-butylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174345319
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
benzene-1,3-diol;4-nonylphenol
CID 159380657

Frequently Asked Questions

What is the IUPAC name of 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 174342857) is 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is CCCCCCCc1ccc(O)cc1.Cc1cc2cc-2c1.
What is the InChIKey of 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is GTCSSNVQZTZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C7H6/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5-2-6-4-7(6)3-5/h8-11,14H,2-7H2,1H3;2-4H,1H3.
What are the key properties of 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 282.43 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 174342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).