2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol

C20H22O — CID 130391018

IUPAC2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
SMILESOc1ccc(CC2=CC=CCC2)cc1CC1=CC=CCC1
InChIInChI=1S/C20H22O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-3,5,7,9,11-12,15,21H,4,6,8,10,13-14H2
InChIKeyQWQYIEPPDZBYLE-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.03
Rot. Bonds4

About 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol

2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol (PubChem CID 130391018) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol.

Molecular Properties

Compound Name2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
PubChem CID130391018
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
SMILESOc1ccc(CC2=CC=CCC2)cc1CC1=CC=CCC1
InChIInChI=1S/C20H22O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-3,5,7,9,11-12,15,21H,4,6,8,10,13-14H2
InChIKeyQWQYIEPPDZBYLE-UHFFFAOYSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol?
The IUPAC name of 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol (CID 130391018) is 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol.
What is the SMILES notation for 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol?
The canonical SMILES for 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol is Oc1ccc(CC2=CC=CCC2)cc1CC1=CC=CCC1.
What is the InChIKey of 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol?
The InChIKey is QWQYIEPPDZBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-3,5,7,9,11-12,15,21H,4,6,8,10,13-14H2.
What are the key properties of 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol?
2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol has a molecular weight of 278.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol is sourced from PubChem (CID 130391018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).