4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid

C23H34O2 — CID 67472832

IUPAC4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid
SMILESCC(C)c1cc2c(cc1CCCC(=O)O)C1(C)CCCC(C)C1CC2
InChIInChI=1S/C23H34O2/c1-15(2)19-13-18-10-11-20-16(3)7-6-12-23(20,4)21(18)14-17(19)8-5-9-22(24)25/h13-16,20H,5-12H2,1-4H3,(H,24,25)
InChIKeyWBFAPIHZKYIFHG-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.86
Rot. Bonds5

About 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid

4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid (PubChem CID 67472832) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid
PubChem CID67472832
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid
SMILESCC(C)c1cc2c(cc1CCCC(=O)O)C1(C)CCCC(C)C1CC2
InChIInChI=1S/C23H34O2/c1-15(2)19-13-18-10-11-20-16(3)7-6-12-23(20,4)21(18)14-17(19)8-5-9-22(24)25/h13-16,20H,5-12H2,1-4H3,(H,24,25)
InChIKeyWBFAPIHZKYIFHG-UHFFFAOYSA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid?
The IUPAC name of 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid (CID 67472832) is 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid.
What is the SMILES notation for 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid?
The canonical SMILES for 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid is CC(C)c1cc2c(cc1CCCC(=O)O)C1(C)CCCC(C)C1CC2.
What is the InChIKey of 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid?
The InChIKey is WBFAPIHZKYIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-15(2)19-13-18-10-11-20-16(3)7-6-12-23(20,4)21(18)14-17(19)8-5-9-22(24)25/h13-16,20H,5-12H2,1-4H3,(H,24,25).
What are the key properties of 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid?
4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid is sourced from PubChem (CID 67472832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).