2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol

C36H40O2 — CID 174262790

IUPAC2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol
SMILESCCCCC1(CCCC)CCc2c(ccc3c2c(O)cc2ccccc23)C1.Oc1cccc2ccccc12
InChIInChI=1S/C26H32O.C10H8O/c1-3-5-14-26(15-6-4-2)16-13-22-20(18-26)11-12-23-21-10-8-7-9-19(21)17-24(27)25(22)23;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-12,17,27H,3-6,13-16,18H2,1-2H3;1-7,11H
InChIKeyAQNLBZUPWOFZCO-UHFFFAOYSA-N
MW504.71 g/mol
LogP10.10
Rot. Bonds6

About 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol

2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol (PubChem CID 174262790) has the molecular formula C36H40O2 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol.

Molecular Properties

Compound Name2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol
PubChem CID174262790
Molecular FormulaC36H40O2
Molecular Weight504.71 g/mol
Exact Mass504.30
IUPAC Name2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol
SMILESCCCCC1(CCCC)CCc2c(ccc3c2c(O)cc2ccccc23)C1.Oc1cccc2ccccc12
InChIInChI=1S/C26H32O.C10H8O/c1-3-5-14-26(15-6-4-2)16-13-22-20(18-26)11-12-23-21-10-8-7-9-19(21)17-24(27)25(22)23;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-12,17,27H,3-6,13-16,18H2,1-2H3;1-7,11H
InChIKeyAQNLBZUPWOFZCO-UHFFFAOYSA-N
XLogP10.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol?
The IUPAC name of 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol (CID 174262790) is 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol.
What is the SMILES notation for 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol?
The canonical SMILES for 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol is CCCCC1(CCCC)CCc2c(ccc3c2c(O)cc2ccccc23)C1.Oc1cccc2ccccc12.
What is the InChIKey of 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol?
The InChIKey is AQNLBZUPWOFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O.C10H8O/c1-3-5-14-26(15-6-4-2)16-13-22-20(18-26)11-12-23-21-10-8-7-9-19(21)17-24(27)25(22)23;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-12,17,27H,3-6,13-16,18H2,1-2H3;1-7,11H.
What are the key properties of 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol?
2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol has a molecular weight of 504.71 g/mol, XLogP of 10.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol is sourced from PubChem (CID 174262790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).