1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one

C19H26O — CID 142151354

IUPAC1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
SMILESCC(C)CCC1CC(=O)CC2c3ccccc3CCC12
InChIInChI=1S/C19H26O/c1-13(2)7-8-15-11-16(20)12-19-17-6-4-3-5-14(17)9-10-18(15)19/h3-6,13,15,18-19H,7-12H2,1-2H3
InChIKeyOWRMRNSNADSBNE-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.75
Rot. Bonds3

About 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one

1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one (PubChem CID 142151354) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
PubChem CID142151354
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
SMILESCC(C)CCC1CC(=O)CC2c3ccccc3CCC12
InChIInChI=1S/C19H26O/c1-13(2)7-8-15-11-16(20)12-19-17-6-4-3-5-14(17)9-10-18(15)19/h3-6,13,15,18-19H,7-12H2,1-2H3
InChIKeyOWRMRNSNADSBNE-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142663550
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one
CID 142151434
5,6a,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-6-one
CID 89471715
N-methyl-2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83157787
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
1-chloro-2-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63459510
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207
2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalene
CID 102001272
1-chloro-2-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63460578
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2,4-dimethylpentan-1-one
CID 114285008

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The IUPAC name of 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one (CID 142151354) is 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one.
What is the SMILES notation for 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The canonical SMILES for 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one is CC(C)CCC1CC(=O)CC2c3ccccc3CCC12.
What is the InChIKey of 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The InChIKey is OWRMRNSNADSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O/c1-13(2)7-8-15-11-16(20)12-19-17-6-4-3-5-14(17)9-10-18(15)19/h3-6,13,15,18-19H,7-12H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one has a molecular weight of 270.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one is sourced from PubChem (CID 142151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).