butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

C28H50O3 — CID 143077894

IUPACbutanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESCC.CC.CCCC(O)C1(C)CCC2c3ccc(O)cc3CCC2C1C.CCCC=O
InChIInChI=1S/C20H30O2.C4H8O.2C2H6/c1-4-5-19(22)20(3)11-10-18-16(13(20)2)8-6-14-12-15(21)7-9-17(14)18;1-2-3-4-5;2*1-2/h7,9,12-13,16,18-19,21-22H,4-6,8,10-11H2,1-3H3;4H,2-3H2,1H3;2*1-2H3
InChIKeyQEXSOSHLKNRHED-UHFFFAOYSA-N
MW434.71 g/mol
LogP7.67
Rot. Bonds5

About butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (PubChem CID 143077894) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.

Molecular Properties

Compound Namebutanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
PubChem CID143077894
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Namebutanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESCC.CC.CCCC(O)C1(C)CCC2c3ccc(O)cc3CCC2C1C.CCCC=O
InChIInChI=1S/C20H30O2.C4H8O.2C2H6/c1-4-5-19(22)20(3)11-10-18-16(13(20)2)8-6-14-12-15(21)7-9-17(14)18;1-2-3-4-5;2*1-2/h7,9,12-13,16,18-19,21-22H,4-6,8,10-11H2,1-3H3;4H,2-3H2,1H3;2*1-2H3
InChIKeyQEXSOSHLKNRHED-UHFFFAOYSA-N
XLogP7.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol with MolForge

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Related Compounds

(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66623924
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 11771128
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
CID 142839005
13,17-dimethyl-17-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143559763
ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
CID 91339954
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136

Frequently Asked Questions

What is the IUPAC name of butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The IUPAC name of butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (CID 143077894) is butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.
What is the SMILES notation for butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The canonical SMILES for butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is CC.CC.CCCC(O)C1(C)CCC2c3ccc(O)cc3CCC2C1C.CCCC=O.
What is the InChIKey of butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The InChIKey is QEXSOSHLKNRHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2.C4H8O.2C2H6/c1-4-5-19(22)20(3)11-10-18-16(13(20)2)8-6-14-12-15(21)7-9-17(14)18;1-2-3-4-5;2*1-2/h7,9,12-13,16,18-19,21-22H,4-6,8,10-11H2,1-3H3;4H,2-3H2,1H3;2*1-2H3.
What are the key properties of butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol has a molecular weight of 434.71 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is sourced from PubChem (CID 143077894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).