2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol

C27H30O3 — CID 161146709

IUPAC2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol
SMILESC=C(C)c1ccccc1O.C=CCc1ccc(O)cc1.C=CCc1cccc(O)c1
InChIInChI=1S/3C9H10O/c1-7(2)8-5-3-4-6-9(8)10;1-2-4-8-5-3-6-9(10)7-8;1-2-3-8-4-6-9(10)7-5-8/h3-6,10H,1H2,2H3;2-3,5-7,10H,1,4H2;2,4-7,10H,1,3H2
InChIKeyUODMQYBAVCTRJI-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.67
Rot. Bonds5

About 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol

2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol (PubChem CID 161146709) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol.

Molecular Properties

Compound Name2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol
PubChem CID161146709
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol
SMILESC=C(C)c1ccccc1O.C=CCc1ccc(O)cc1.C=CCc1cccc(O)c1
InChIInChI=1S/3C9H10O/c1-7(2)8-5-3-4-6-9(8)10;1-2-4-8-5-3-6-9(10)7-8;1-2-3-8-4-6-9(10)7-5-8/h3-6,10H,1H2,2H3;2-3,5-7,10H,1,4H2;2,4-7,10H,1,3H2
InChIKeyUODMQYBAVCTRJI-UHFFFAOYSA-N
XLogP6.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol?
The IUPAC name of 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol (CID 161146709) is 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol.
What is the SMILES notation for 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol?
The canonical SMILES for 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol is C=C(C)c1ccccc1O.C=CCc1ccc(O)cc1.C=CCc1cccc(O)c1.
What is the InChIKey of 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol?
The InChIKey is UODMQYBAVCTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10O/c1-7(2)8-5-3-4-6-9(8)10;1-2-4-8-5-3-6-9(10)7-8;1-2-3-8-4-6-9(10)7-5-8/h3-6,10H,1H2,2H3;2-3,5-7,10H,1,4H2;2,4-7,10H,1,3H2.
What are the key properties of 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol?
2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol has a molecular weight of 402.53 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol is sourced from PubChem (CID 161146709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).