1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C19H28 — CID 142663550

IUPAC1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC(C)CCC1CCCC2c3ccccc3CCC12
InChIInChI=1S/C19H28/c1-14(2)10-11-16-7-5-9-19-17-8-4-3-6-15(17)12-13-18(16)19/h3-4,6,8,14,16,18-19H,5,7,9-13H2,1-2H3
InChIKeyHPXCFZLRQJYWLH-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.57
Rot. Bonds3

About 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 142663550) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID142663550
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC(C)CCC1CCCC2c3ccccc3CCC12
InChIInChI=1S/C19H28/c1-14(2)10-11-16-7-5-9-19-17-8-4-3-6-15(17)12-13-18(16)19/h3-4,6,8,14,16,18-19H,5,7,9-13H2,1-2H3
InChIKeyHPXCFZLRQJYWLH-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
CID 142151354
1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 23542126
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 69102242
N-methyl-2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83157787
2,3,4,4a,9,9a-hexahydro-1H-fluoren-1-ylmethanol
CID 70621854
(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 11436683
(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
3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one
CID 142151434
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
1-chloro-2-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63460578
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 142663550) is 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CC(C)CCC1CCCC2c3ccccc3CCC12.
What is the InChIKey of 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is HPXCFZLRQJYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-14(2)10-11-16-7-5-9-19-17-8-4-3-6-15(17)12-13-18(16)19/h3-4,6,8,14,16,18-19H,5,7,9-13H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 256.43 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 142663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).