3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde

C22H26O2 — CID 86587842

IUPAC3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
SMILESCc1cc2c(cc1-c1ccc(C=O)cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2/c1-14-10-18-19(22(4,5)9-8-21(18,2)3)12-17(14)16-7-6-15(13-23)11-20(16)24/h6-7,10-13,24H,8-9H2,1-5H3
InChIKeyICFPWIPZCFZKGA-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.53
Rot. Bonds2

About 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde

3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde (PubChem CID 86587842) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
PubChem CID86587842
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
SMILESCc1cc2c(cc1-c1ccc(C=O)cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2/c1-14-10-18-19(22(4,5)9-8-21(18,2)3)12-17(14)16-7-6-15(13-23)11-20(16)24/h6-7,10-13,24H,8-9H2,1-5H3
InChIKeyICFPWIPZCFZKGA-UHFFFAOYSA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde?
The IUPAC name of 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde (CID 86587842) is 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde.
What is the SMILES notation for 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde?
The canonical SMILES for 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde is Cc1cc2c(cc1-c1ccc(C=O)cc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde?
The InChIKey is ICFPWIPZCFZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-14-10-18-19(22(4,5)9-8-21(18,2)3)12-17(14)16-7-6-15(13-23)11-20(16)24/h6-7,10-13,24H,8-9H2,1-5H3.
What are the key properties of 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde?
3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde has a molecular weight of 322.45 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde is sourced from PubChem (CID 86587842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).